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/H126-2d98a705/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H126-2d98a705/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/H126-2d98a705/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H126-2d98a705/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/H126-2d98a705/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H126-2d98a705/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/H126-2d98a705/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H126-2d98a705/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/H126-2d98a705/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H126-2d98a705/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/H126-2d98a705/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H126-2d98a705/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/H126-2d98a705/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H126-2d98a705/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/H126-2d98a705/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H126-2d98a705/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/H126-2d98a705/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H126-2d98a705/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/H126-2d98a705/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H126-2d98a705/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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -424.223528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.223528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.989173 (E_RNA) where: Base-Base interactions energy: -319.745 where: short stacking energy: -119.785 Base-Backbone interact. energy: -0.295 local terms energy: -119.948936 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: 15.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -364.271947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.271947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.102270 (E_RNA) where: Base-Base interactions energy: -248.351 where: short stacking energy: -95.255 Base-Backbone interact. energy: -0.287 local terms energy: -127.464095 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -28.449 Dist. restrs. and SS energy: 11.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -429.096377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.096377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.118866 (E_RNA) where: Base-Base interactions energy: -323.699 where: short stacking energy: -119.729 Base-Backbone interact. energy: -0.316 local terms energy: -123.103885 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -32.886 Dist. restrs. and SS energy: 18.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 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: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -408.335675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.335675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.349699 (E_RNA) where: Base-Base interactions energy: -289.606 where: short stacking energy: -116.112 Base-Backbone interact. energy: -0.603 local terms energy: -129.649275 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 11.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -374.027460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.027460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.206592 (E_RNA) where: Base-Base interactions energy: -274.372 where: short stacking energy: -104.038 Base-Backbone interact. energy: -0.470 local terms energy: -114.364083 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 15.179 (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: 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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -435.854532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.854532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.090974 (E_RNA) where: Base-Base interactions energy: -320.335 where: short stacking energy: -128.391 Base-Backbone interact. energy: -0.481 local terms energy: -130.274944 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -29.988 Dist. restrs. and SS energy: 15.236 (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: 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: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -418.690267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.690267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.816393 (E_RNA) where: Base-Base interactions energy: -297.002 where: short stacking energy: -117.181 Base-Backbone interact. energy: -0.338 local terms energy: -134.476410 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 13.126 (S_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: 5 Temperature: 1.200000 Total energy: -379.855036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.855036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.745872 (E_RNA) where: Base-Base interactions energy: -278.251 where: short stacking energy: -114.099 Base-Backbone interact. energy: -0.331 local terms energy: -118.163820 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 16.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -397.201929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.201929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.476459 (E_RNA) where: Base-Base interactions energy: -304.631 where: short stacking energy: -124.438 Base-Backbone interact. energy: -0.931 local terms energy: -112.914658 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 21.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 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: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -457.014538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.014538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.448549 (E_RNA) where: Base-Base interactions energy: -327.112 where: short stacking energy: -128.120 Base-Backbone interact. energy: -0.895 local terms energy: -144.441099 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 15.434 (S_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: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -438.913966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.913966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.122959 (E_RNA) where: Base-Base interactions energy: -316.101 where: short stacking energy: -119.948 Base-Backbone interact. energy: -1.453 local terms energy: -129.561093 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (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: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -445.161579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.161579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.170183 (E_RNA) where: Base-Base interactions energy: -331.205 where: short stacking energy: -130.891 Base-Backbone interact. energy: -0.378 local terms energy: -131.587834 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 18.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -386.433330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.433330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.630476 (E_RNA) where: Base-Base interactions energy: -276.627 where: short stacking energy: -112.908 Base-Backbone interact. energy: 0.528 local terms energy: -122.531371 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -28.772 Dist. restrs. and SS energy: 12.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -466.999949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.999949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.671517 (E_RNA) where: Base-Base interactions energy: -351.085 where: short stacking energy: -139.850 Base-Backbone interact. energy: 1.289 local terms energy: -134.874903 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 17.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -464.629944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.629944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.029769 (E_RNA) where: Base-Base interactions energy: -341.075 where: short stacking energy: -132.584 Base-Backbone interact. energy: -0.094 local terms energy: -132.860441 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 9.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -451.984785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.984785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.846754 (E_RNA) where: Base-Base interactions energy: -337.080 where: short stacking energy: -127.408 Base-Backbone interact. energy: -0.719 local terms energy: -124.048243 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -32.845 Dist. restrs. and SS energy: 9.862 (S_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: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -474.396712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.396712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.697150 (E_RNA) where: Base-Base interactions energy: -364.113 where: short stacking energy: -140.221 Base-Backbone interact. energy: 0.307 local terms energy: -129.891198 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 19.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -376.643475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.643475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.516252 (E_RNA) where: Base-Base interactions energy: -273.293 where: short stacking energy: -109.847 Base-Backbone interact. energy: -0.331 local terms energy: -118.891672 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -28.228 Dist. restrs. and SS energy: 15.873 (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: 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: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -462.021662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.021662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.717634 (E_RNA) where: Base-Base interactions energy: -337.886 where: short stacking energy: -131.098 Base-Backbone interact. energy: -0.769 local terms energy: -134.309718 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 10.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -488.687185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.687185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.672139 (E_RNA) where: Base-Base interactions energy: -362.719 where: short stacking energy: -142.063 Base-Backbone interact. energy: 0.483 local terms energy: -132.436235 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 5.985 (S_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: 8 Temperature: 1.050000 Total energy: -467.388040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.388040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.607908 (E_RNA) where: Base-Base interactions energy: -339.821 where: short stacking energy: -138.164 Base-Backbone interact. energy: -1.164 local terms energy: -139.622915 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 13.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -485.857599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.857599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.326500 (E_RNA) where: Base-Base interactions energy: -375.834 where: short stacking energy: -146.469 Base-Backbone interact. energy: -0.961 local terms energy: -127.532161 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 18.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -384.672991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.672991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.964849 (E_RNA) where: Base-Base interactions energy: -281.420 where: short stacking energy: -111.593 Base-Backbone interact. energy: 0.207 local terms energy: -118.752075 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 15.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -426.388641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.388641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.638691 (E_RNA) where: Base-Base interactions energy: -321.542 where: short stacking energy: -117.367 Base-Backbone interact. energy: -0.359 local terms energy: -109.737369 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -32.195 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -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: -492.437661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.437661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.847400 (E_RNA) where: Base-Base interactions energy: -359.543 where: short stacking energy: -141.260 Base-Backbone interact. energy: -0.203 local terms energy: -139.100872 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 6.410 (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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -465.854629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.854629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.428366 (E_RNA) where: Base-Base interactions energy: -337.805 where: short stacking energy: -128.388 Base-Backbone interact. energy: -0.688 local terms energy: -135.934736 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 8.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -499.366570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.366570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.246007 (E_RNA) where: Base-Base interactions energy: -365.838 where: short stacking energy: -144.655 Base-Backbone interact. energy: -1.235 local terms energy: -149.173343 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 16.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -481.234128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.234128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.170436 (E_RNA) where: Base-Base interactions energy: -358.571 where: short stacking energy: -142.305 Base-Backbone interact. energy: -0.435 local terms energy: -130.164561 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 7.936 (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: 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: 2 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -418.745330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.745330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.738800 (E_RNA) where: Base-Base interactions energy: -297.061 where: short stacking energy: -120.395 Base-Backbone interact. energy: -0.481 local terms energy: -129.195953 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 7.993 (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: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -400.503457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.503457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.626978 (E_RNA) where: Base-Base interactions energy: -294.309 where: short stacking energy: -116.022 Base-Backbone interact. energy: 0.516 local terms energy: -121.833766 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 15.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -422.232595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.232595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.537048 (E_RNA) where: Base-Base interactions energy: -314.397 where: short stacking energy: -115.287 Base-Backbone interact. energy: 0.879 local terms energy: -113.019265 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -32.087 Dist. restrs. and SS energy: 4.304 (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: 10 Temperature: 0.900000 Total energy: -489.541549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.541549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.799055 (E_RNA) where: Base-Base interactions energy: -362.055 where: short stacking energy: -143.199 Base-Backbone interact. energy: 2.653 local terms energy: -139.396831 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 9.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -523.031654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.031654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.283698 (E_RNA) where: Base-Base interactions energy: -380.857 where: short stacking energy: -139.981 Base-Backbone interact. energy: -0.383 local terms energy: -144.043873 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -493.275287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.275287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.711353 (E_RNA) where: Base-Base interactions energy: -367.385 where: short stacking energy: -130.843 Base-Backbone interact. energy: -1.509 local terms energy: -141.817105 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -41.038 Dist. restrs. and SS energy: 17.436 (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: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -446.931022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.931022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.727400 (E_RNA) where: Base-Base interactions energy: -322.513 where: short stacking energy: -116.857 Base-Backbone interact. energy: -0.619 local terms energy: -131.594908 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 7.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -485.763377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.763377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.069378 (E_RNA) where: Base-Base interactions energy: -365.126 where: short stacking energy: -133.611 Base-Backbone interact. energy: -0.569 local terms energy: -125.374467 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 5.306 (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: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -434.070221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.070221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.734683 (E_RNA) where: Base-Base interactions energy: -317.344 where: short stacking energy: -126.694 Base-Backbone interact. energy: 1.617 local terms energy: -134.008320 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 15.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 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: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -445.796874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.796874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.430304 (E_RNA) where: Base-Base interactions energy: -347.516 where: short stacking energy: -138.137 Base-Backbone interact. energy: 0.980 local terms energy: -104.894828 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 5.633 (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: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -416.539761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.539761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.904786 (E_RNA) where: Base-Base interactions energy: -319.362 where: short stacking energy: -120.030 Base-Backbone interact. energy: -0.191 local terms energy: -103.350890 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -30.673 Dist. restrs. and SS energy: 6.365 (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: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -488.943121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.943121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.927547 (E_RNA) where: Base-Base interactions energy: -355.350 where: short stacking energy: -139.095 Base-Backbone interact. energy: -0.171 local terms energy: -143.406326 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 9.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -518.418962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.418962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.638235 (E_RNA) where: Base-Base interactions energy: -379.936 where: short stacking energy: -145.827 Base-Backbone interact. energy: -0.157 local terms energy: -143.545613 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -490.522807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.522807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.655370 (E_RNA) where: Base-Base interactions energy: -358.226 where: short stacking energy: -139.185 Base-Backbone interact. energy: -0.958 local terms energy: -147.471311 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 16.133 (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: 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: -462.337533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.337533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.460885 (E_RNA) where: Base-Base interactions energy: -337.741 where: short stacking energy: -126.516 Base-Backbone interact. energy: -1.159 local terms energy: -130.561180 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -513.296470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.296470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.543428 (E_RNA) where: Base-Base interactions energy: -387.799 where: short stacking energy: -143.745 Base-Backbone interact. energy: -0.853 local terms energy: -127.890612 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -435.771036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.771036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.070846 (E_RNA) where: Base-Base interactions energy: -319.469 where: short stacking energy: -114.066 Base-Backbone interact. energy: 2.178 local terms energy: -131.779853 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 13.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -455.028611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.028611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.852662 (E_RNA) where: Base-Base interactions energy: -348.147 where: short stacking energy: -128.615 Base-Backbone interact. energy: -0.106 local terms energy: -110.599463 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: -406.440143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.440143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.178006 (E_RNA) where: Base-Base interactions energy: -314.844 where: short stacking energy: -117.025 Base-Backbone interact. energy: -0.331 local terms energy: -100.002443 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -29.286 Dist. restrs. and SS energy: 8.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -512.161909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.161909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.784558 (E_RNA) where: Base-Base interactions energy: -374.817 where: short stacking energy: -150.713 Base-Backbone interact. energy: 1.044 local terms energy: -147.011663 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 8.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -485.517527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.517527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.084288 (E_RNA) where: Base-Base interactions energy: -354.225 where: short stacking energy: -136.129 Base-Backbone interact. energy: 0.138 local terms energy: -138.998154 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 7.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -496.931208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.931208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.086090 (E_RNA) where: Base-Base interactions energy: -362.389 where: short stacking energy: -145.469 Base-Backbone interact. energy: -0.566 local terms energy: -151.130926 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: 17.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -503.715933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.715933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.001863 (E_RNA) where: Base-Base interactions energy: -373.589 where: short stacking energy: -142.920 Base-Backbone interact. energy: -0.286 local terms energy: -132.127538 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -489.942755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.942755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.871664 (E_RNA) where: Base-Base interactions energy: -365.477 where: short stacking energy: -144.104 Base-Backbone interact. energy: -1.605 local terms energy: -129.790131 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -474.122196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.122196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.984990 (E_RNA) where: Base-Base interactions energy: -346.314 where: short stacking energy: -138.821 Base-Backbone interact. energy: 1.340 local terms energy: -132.011599 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -450.055699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.055699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.252606 (E_RNA) where: Base-Base interactions energy: -334.390 where: short stacking energy: -132.677 Base-Backbone interact. energy: 3.796 local terms energy: -130.658998 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 11.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 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: -392.098219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.098219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.214817 (E_RNA) where: Base-Base interactions energy: -289.036 where: short stacking energy: -104.179 Base-Backbone interact. energy: -0.341 local terms energy: -110.837862 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -28.274 Dist. restrs. and SS energy: 8.117 (S_DIST_RNA) chem. 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: -514.284939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.284939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.007465 (E_RNA) where: Base-Base interactions energy: -379.144 where: short stacking energy: -148.168 Base-Backbone interact. energy: -0.257 local terms energy: -138.606564 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -481.775726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.775726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.930111 (E_RNA) where: Base-Base interactions energy: -356.791 where: short stacking energy: -127.739 Base-Backbone interact. energy: 0.465 local terms energy: -134.604191 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 9.154 (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: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -510.412016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.412016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.026661 (E_RNA) where: Base-Base interactions energy: -377.860 where: short stacking energy: -145.993 Base-Backbone interact. energy: -0.310 local terms energy: -136.856006 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -34.402 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: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -485.064523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.064523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.401659 (E_RNA) where: Base-Base interactions energy: -355.798 where: short stacking energy: -140.182 Base-Backbone interact. energy: -0.753 local terms energy: -147.850490 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 19.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -484.108470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.108470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.069922 (E_RNA) where: Base-Base interactions energy: -357.317 where: short stacking energy: -136.498 Base-Backbone interact. energy: -0.044 local terms energy: -129.708902 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -490.505095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.505095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.452814 (E_RNA) where: Base-Base interactions energy: -354.633 where: short stacking energy: -129.221 Base-Backbone interact. energy: -1.169 local terms energy: -137.650599 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -455.099938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.099938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.533190 (E_RNA) where: Base-Base interactions energy: -339.248 where: short stacking energy: -126.682 Base-Backbone interact. energy: -0.773 local terms energy: -127.512009 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 12.433 (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: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -396.049669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.049669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.898942 (E_RNA) where: Base-Base interactions energy: -302.899 where: short stacking energy: -109.406 Base-Backbone interact. energy: -0.655 local terms energy: -99.344351 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -28.236 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: -524.364593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.364593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.757706 (E_RNA) where: Base-Base interactions energy: -390.046 where: short stacking energy: -149.521 Base-Backbone interact. energy: -0.548 local terms energy: -137.163764 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -521.743371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.743371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.959156 (E_RNA) where: Base-Base interactions energy: -387.664 where: short stacking energy: -151.837 Base-Backbone interact. energy: -0.387 local terms energy: -142.908692 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 9.216 (S_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: -459.492423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.492423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.214084 (E_RNA) where: Base-Base interactions energy: -329.497 where: short stacking energy: -136.626 Base-Backbone interact. energy: -0.336 local terms energy: -138.381206 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 8.722 (S_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: 14 Temperature: 1.100000 Total energy: -506.646537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.646537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.427164 (E_RNA) where: Base-Base interactions energy: -377.925 where: short stacking energy: -135.607 Base-Backbone interact. energy: -0.039 local terms energy: -131.463433 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: 2.781 (S_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: -478.992368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.992368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.490630 (E_RNA) where: Base-Base interactions energy: -356.049 where: short stacking energy: -137.930 Base-Backbone interact. energy: -0.847 local terms energy: -140.594293 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -39.497 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: 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: -469.084127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.084127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.269686 (E_RNA) where: Base-Base interactions energy: -352.361 where: short stacking energy: -133.423 Base-Backbone interact. energy: -0.543 local terms energy: -122.366203 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 6.186 (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: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -400.251621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.251621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.557946 (E_RNA) where: Base-Base interactions energy: -294.116 where: short stacking energy: -122.570 Base-Backbone interact. energy: 2.305 local terms energy: -121.746831 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -30.714 Dist. restrs. and SS energy: 13.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -420.291479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.291479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.186147 (E_RNA) where: Base-Base interactions energy: -318.930 where: short stacking energy: -124.973 Base-Backbone interact. energy: 0.853 local terms energy: -118.108900 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 15.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 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: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -537.427940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.427940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.286435 (E_RNA) where: Base-Base interactions energy: -393.042 where: short stacking energy: -152.333 Base-Backbone interact. energy: -0.530 local terms energy: -149.715005 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 5.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -510.841764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.841764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.176490 (E_RNA) where: Base-Base interactions energy: -367.736 where: short stacking energy: -134.221 Base-Backbone interact. energy: -0.184 local terms energy: -146.256493 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 3.335 (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: 15 Temperature: 1.050000 Total energy: -518.772580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.772580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.406506 (E_RNA) where: Base-Base interactions energy: -383.008 where: short stacking energy: -140.230 Base-Backbone interact. energy: -0.126 local terms energy: -137.272964 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -456.536110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.536110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.044745 (E_RNA) where: Base-Base interactions energy: -334.081 where: short stacking energy: -132.588 Base-Backbone interact. energy: -0.722 local terms energy: -132.242455 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -35.050 Dist. restrs. and SS energy: 10.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: -465.821523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.821523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.561921 (E_RNA) where: Base-Base interactions energy: -344.575 where: short stacking energy: -132.614 Base-Backbone interact. energy: -1.078 local terms energy: -139.908604 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 19.740 (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: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -463.470297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.470297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.685810 (E_RNA) where: Base-Base interactions energy: -335.434 where: short stacking energy: -123.846 Base-Backbone interact. energy: -0.546 local terms energy: -132.705950 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -410.116303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.116303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.921329 (E_RNA) where: Base-Base interactions energy: -298.777 where: short stacking energy: -105.171 Base-Backbone interact. energy: 0.970 local terms energy: -120.113924 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -27.681 Dist. restrs. and SS energy: 7.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -425.091818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.091818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.660153 (E_RNA) where: Base-Base interactions energy: -326.290 where: short stacking energy: -127.925 Base-Backbone interact. energy: -0.525 local terms energy: -111.845124 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 13.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -537.148807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.148807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.140128 (E_RNA) where: Base-Base interactions energy: -395.788 where: short stacking energy: -154.008 Base-Backbone interact. energy: -0.596 local terms energy: -146.756991 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: 5.991 (S_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: 16 Temperature: 1.000000 Total energy: -520.037893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.037893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.618430 (E_RNA) where: Base-Base interactions energy: -380.334 where: short stacking energy: -141.806 Base-Backbone interact. energy: -0.203 local terms energy: -141.080626 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 1.581 (S_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: 16 Temperature: 1.050000 Total energy: -493.595117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.595117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.178045 (E_RNA) where: Base-Base interactions energy: -362.820 where: short stacking energy: -133.818 Base-Backbone interact. energy: -0.210 local terms energy: -133.148051 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: -458.281971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.281971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.593835 (E_RNA) where: Base-Base interactions energy: -346.850 where: short stacking energy: -133.785 Base-Backbone interact. energy: 0.059 local terms energy: -121.803427 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 10.312 (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: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -470.100607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.100607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.377498 (E_RNA) where: Base-Base interactions energy: -349.177 where: short stacking energy: -133.327 Base-Backbone interact. energy: -0.883 local terms energy: -140.317029 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 20.277 (S_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: 16 Temperature: 1.250000 Total energy: -460.883579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.883579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.371598 (E_RNA) where: Base-Base interactions energy: -342.163 where: short stacking energy: -121.328 Base-Backbone interact. energy: -0.506 local terms energy: -123.702336 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -491.568884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.568884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.224849 (E_RNA) where: Base-Base interactions energy: -365.025 where: short stacking energy: -132.819 Base-Backbone interact. energy: -0.282 local terms energy: -126.917556 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -35.681 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: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -399.155544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.155544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.331089 (E_RNA) where: Base-Base interactions energy: -293.935 where: short stacking energy: -108.833 Base-Backbone interact. energy: 0.875 local terms energy: -112.270691 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 6.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -537.850689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.850689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.747565 (E_RNA) where: Base-Base interactions energy: -392.830 where: short stacking energy: -147.878 Base-Backbone interact. energy: 5.596 local terms energy: -154.512826 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: 3.897 (S_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: 17 Temperature: 1.000000 Total energy: -523.394723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.394723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.450058 (E_RNA) where: Base-Base interactions energy: -384.102 where: short stacking energy: -144.995 Base-Backbone interact. energy: -0.086 local terms energy: -140.261868 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -479.686461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.686461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.588881 (E_RNA) where: Base-Base interactions energy: -348.799 where: short stacking energy: -130.154 Base-Backbone interact. energy: -0.211 local terms energy: -133.578144 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -39.498 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: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -473.924047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.924047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.860461 (E_RNA) where: Base-Base interactions energy: -352.724 where: short stacking energy: -134.665 Base-Backbone interact. energy: -0.709 local terms energy: -137.427703 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 16.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -462.457552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.457552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.343548 (E_RNA) where: Base-Base interactions energy: -338.876 where: short stacking energy: -129.737 Base-Backbone interact. energy: -0.387 local terms energy: -133.081456 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 9.886 (S_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: 17 Temperature: 1.250000 Total energy: -507.241725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.241725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.764551 (E_RNA) where: Base-Base interactions energy: -387.880 where: short stacking energy: -141.767 Base-Backbone interact. energy: -0.491 local terms energy: -120.392893 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 1.523 (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: 17 Temperature: 1.300000 Total energy: -460.114970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.114970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.298321 (E_RNA) where: Base-Base interactions energy: -328.635 where: short stacking energy: -128.093 Base-Backbone interact. energy: -0.328 local terms energy: -138.796483 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 7.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -399.038211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.038211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.167646 (E_RNA) where: Base-Base interactions energy: -302.303 where: short stacking energy: -109.691 Base-Backbone interact. energy: 1.124 local terms energy: -111.988313 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -28.434 Dist. restrs. and SS energy: 14.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -548.632020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.632020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.685230 (E_RNA) where: Base-Base interactions energy: -402.230 where: short stacking energy: -157.459 Base-Backbone interact. energy: -1.042 local terms energy: -151.413402 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 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: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -527.964457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.964457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.739455 (E_RNA) where: Base-Base interactions energy: -396.188 where: short stacking energy: -151.874 Base-Backbone interact. energy: -0.120 local terms energy: -133.431548 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -40.204 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -529.518629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.518629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.316955 (E_RNA) where: Base-Base interactions energy: -383.487 where: short stacking energy: -148.242 Base-Backbone interact. energy: -0.227 local terms energy: -147.602743 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -486.852609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.852609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.421579 (E_RNA) where: Base-Base interactions energy: -360.193 where: short stacking energy: -140.226 Base-Backbone interact. energy: -1.177 local terms energy: -143.051684 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 17.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -486.052852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.052852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.965694 (E_RNA) where: Base-Base interactions energy: -365.203 where: short stacking energy: -142.304 Base-Backbone interact. energy: 0.276 local terms energy: -127.038907 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 5.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -538.724548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.724548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.138886 (E_RNA) where: Base-Base interactions energy: -411.186 where: short stacking energy: -154.349 Base-Backbone interact. energy: -0.639 local terms energy: -127.314555 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -445.040931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.040931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.996972 (E_RNA) where: Base-Base interactions energy: -333.512 where: short stacking energy: -131.354 Base-Backbone interact. energy: 0.181 local terms energy: -122.666361 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 10.956 (S_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: 18 Temperature: 1.300000 Total energy: -416.858098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.858098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.894115 (E_RNA) where: Base-Base interactions energy: -304.107 where: short stacking energy: -107.429 Base-Backbone interact. energy: -0.910 local terms energy: -114.877542 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -26.664 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -443.432073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.432073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.642821 (E_RNA) where: Base-Base interactions energy: -336.390 where: short stacking energy: -128.185 Base-Backbone interact. energy: -0.783 local terms energy: -111.470491 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -10.638 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -534.923489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.923489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.630280 (E_RNA) where: Base-Base interactions energy: -395.899 where: short stacking energy: -150.809 Base-Backbone interact. energy: -1.585 local terms energy: -140.146270 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 2.707 (S_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: 19 Temperature: 0.950000 Total energy: -544.164191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.164191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.331755 (E_RNA) where: Base-Base interactions energy: -398.540 where: short stacking energy: -150.032 Base-Backbone interact. energy: -0.009 local terms energy: -147.783630 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -527.106138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.106138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.442229 (E_RNA) where: Base-Base interactions energy: -374.258 where: short stacking energy: -142.077 Base-Backbone interact. energy: 1.021 local terms energy: -158.205223 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -486.794797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.794797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.743503 (E_RNA) where: Base-Base interactions energy: -362.653 where: short stacking energy: -143.752 Base-Backbone interact. energy: -0.189 local terms energy: -143.902220 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: 19.949 (S_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: 19 Temperature: 1.100000 Total energy: -525.778554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.778554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.232590 (E_RNA) where: Base-Base interactions energy: -381.658 where: short stacking energy: -141.720 Base-Backbone interact. energy: 0.328 local terms energy: -146.902675 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -554.876071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.876071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.746038 (E_RNA) where: Base-Base interactions energy: -405.912 where: short stacking energy: -155.392 Base-Backbone interact. energy: -0.778 local terms energy: -149.055523 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -43.565 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: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -472.008801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.008801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.018296 (E_RNA) where: Base-Base interactions energy: -348.893 where: short stacking energy: -128.827 Base-Backbone interact. energy: -0.259 local terms energy: -127.866398 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -427.292922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.292922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.122204 (E_RNA) where: Base-Base interactions energy: -312.432 where: short stacking energy: -113.695 Base-Backbone interact. energy: -0.436 local terms energy: -119.253923 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -31.057 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -438.470907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.470907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.725670 (E_RNA) where: Base-Base interactions energy: -317.947 where: short stacking energy: -121.864 Base-Backbone interact. energy: -0.262 local terms energy: -125.515935 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 5.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -454.929000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.929000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.805004 (E_RNA) where: Base-Base interactions energy: -350.667 where: short stacking energy: -136.495 Base-Backbone interact. energy: 0.416 local terms energy: -111.669906 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 6.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -548.527331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.527331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.776216 (E_RNA) where: Base-Base interactions energy: -401.166 where: short stacking energy: -154.463 Base-Backbone interact. energy: 0.953 local terms energy: -149.563166 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -532.565640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.565640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.167905 (E_RNA) where: Base-Base interactions energy: -386.602 where: short stacking energy: -141.410 Base-Backbone interact. energy: -0.288 local terms energy: -149.277881 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -520.781113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.781113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.585202 (E_RNA) where: Base-Base interactions energy: -387.655 where: short stacking energy: -148.560 Base-Backbone interact. energy: -0.216 local terms energy: -133.714864 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -38.694 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: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -484.666115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.666115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.722365 (E_RNA) where: Base-Base interactions energy: -364.267 where: short stacking energy: -140.047 Base-Backbone interact. energy: -1.518 local terms energy: -135.937310 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 17.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -557.629947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.629947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.747299 (E_RNA) where: Base-Base interactions energy: -414.182 where: short stacking energy: -149.351 Base-Backbone interact. energy: -0.537 local terms energy: -143.028291 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -44.286 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: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -514.776348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.776348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.546745 (E_RNA) where: Base-Base interactions energy: -385.006 where: short stacking energy: -143.152 Base-Backbone interact. energy: 0.421 local terms energy: -131.962224 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -488.469294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.469294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.258784 (E_RNA) where: Base-Base interactions energy: -361.908 where: short stacking energy: -137.653 Base-Backbone interact. energy: -0.641 local terms energy: -131.709075 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -445.698708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.698708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.663146 (E_RNA) where: Base-Base interactions energy: -336.901 where: short stacking energy: -125.107 Base-Backbone interact. energy: -0.290 local terms energy: -118.471618 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 9.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -457.394765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.394765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.989214 (E_RNA) where: Base-Base interactions energy: -331.783 where: short stacking energy: -124.966 Base-Backbone interact. energy: 0.095 local terms energy: -131.301649 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -428.348001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.348001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.091305 (E_RNA) where: Base-Base interactions energy: -315.891 where: short stacking energy: -118.830 Base-Backbone interact. energy: -0.051 local terms energy: -120.148939 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 7.743 (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: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -543.470845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.470845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.187064 (E_RNA) where: Base-Base interactions energy: -400.196 where: short stacking energy: -149.078 Base-Backbone interact. energy: 0.577 local terms energy: -146.016872 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -542.990251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.990251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.765149 (E_RNA) where: Base-Base interactions energy: -397.705 where: short stacking energy: -151.971 Base-Backbone interact. energy: -0.020 local terms energy: -149.040655 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 3.775 (S_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: 21 Temperature: 1.000000 Total energy: -527.510405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.510405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.577213 (E_RNA) where: Base-Base interactions energy: -375.147 where: short stacking energy: -129.629 Base-Backbone interact. energy: -0.063 local terms energy: -154.367309 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -577.830152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.830152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.963361 (E_RNA) where: Base-Base interactions energy: -419.269 where: short stacking energy: -156.255 Base-Backbone interact. energy: -0.274 local terms energy: -158.420647 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -478.940713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.940713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.739521 (E_RNA) where: Base-Base interactions energy: -357.167 where: short stacking energy: -131.962 Base-Backbone interact. energy: -1.061 local terms energy: -138.512216 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 17.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -493.109000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.109000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.003868 (E_RNA) where: Base-Base interactions energy: -352.590 where: short stacking energy: -137.681 Base-Backbone interact. energy: -0.340 local terms energy: -145.073446 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -515.420849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.420849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.857064 (E_RNA) where: Base-Base interactions energy: -383.332 where: short stacking energy: -141.628 Base-Backbone interact. energy: -0.423 local terms energy: -133.101890 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -470.329301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.329301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.764273 (E_RNA) where: Base-Base interactions energy: -340.282 where: short stacking energy: -127.879 Base-Backbone interact. energy: -0.577 local terms energy: -134.964281 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -441.944892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.944892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.888720 (E_RNA) where: Base-Base interactions energy: -332.198 where: short stacking energy: -125.996 Base-Backbone interact. energy: -1.235 local terms energy: -116.455795 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 7.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -439.476624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.476624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.068276 (E_RNA) where: Base-Base interactions energy: -329.860 where: short stacking energy: -128.591 Base-Backbone interact. energy: -0.393 local terms energy: -116.814699 where: bonds (distance) C4'-P energy: -12.254 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 7.592 (S_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: 22 Temperature: 0.900000 Total energy: -549.074797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.074797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.113744 (E_RNA) where: Base-Base interactions energy: -396.731 where: short stacking energy: -147.536 Base-Backbone interact. energy: -0.049 local terms energy: -153.334021 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -528.456539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.456539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.364478 (E_RNA) where: Base-Base interactions energy: -384.767 where: short stacking energy: -150.668 Base-Backbone interact. energy: -0.503 local terms energy: -146.094166 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -573.143263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.143263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.295040 (E_RNA) where: Base-Base interactions energy: -421.139 where: short stacking energy: -155.918 Base-Backbone interact. energy: -0.196 local terms energy: -151.960498 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -44.080 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: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -521.630340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.630340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.622634 (E_RNA) where: Base-Base interactions energy: -377.557 where: short stacking energy: -135.360 Base-Backbone interact. energy: -0.559 local terms energy: -144.506827 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -521.267360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.267360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.509013 (E_RNA) where: Base-Base interactions energy: -382.232 where: short stacking energy: -145.466 Base-Backbone interact. energy: -0.408 local terms energy: -142.869146 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 4.242 (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: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -471.821630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.821630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.521527 (E_RNA) where: Base-Base interactions energy: -360.050 where: short stacking energy: -140.691 Base-Backbone interact. energy: -0.751 local terms energy: -130.720765 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 19.700 (S_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: 22 Temperature: 1.200000 Total energy: -517.390324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.390324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.888708 (E_RNA) where: Base-Base interactions energy: -377.560 where: short stacking energy: -140.373 Base-Backbone interact. energy: -0.753 local terms energy: -139.575327 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -36.247 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: 22 Temperature: 1.250000 Total energy: -477.197534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.197534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.251043 (E_RNA) where: Base-Base interactions energy: -359.029 where: short stacking energy: -138.346 Base-Backbone interact. energy: -0.291 local terms energy: -129.174676 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.243 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -467.532851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.532851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.940085 (E_RNA) where: Base-Base interactions energy: -352.398 where: short stacking energy: -133.357 Base-Backbone interact. energy: -0.636 local terms energy: -117.906211 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 3.407 (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: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -444.968693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.968693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.949686 (E_RNA) where: Base-Base interactions energy: -333.854 where: short stacking energy: -130.386 Base-Backbone interact. energy: 0.036 local terms energy: -119.131331 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 7.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -547.043321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.043321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.179583 (E_RNA) where: Base-Base interactions energy: -393.310 where: short stacking energy: -150.014 Base-Backbone interact. energy: -0.195 local terms energy: -154.675073 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -41.991 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: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -583.093621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.093621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.272462 (E_RNA) where: Base-Base interactions energy: -429.329 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.103 local terms energy: -153.840029 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -524.280867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.280867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.926008 (E_RNA) where: Base-Base interactions energy: -387.958 where: short stacking energy: -149.852 Base-Backbone interact. energy: -0.296 local terms energy: -140.671920 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -523.621622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.621622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.044166 (E_RNA) where: Base-Base interactions energy: -383.778 where: short stacking energy: -153.176 Base-Backbone interact. energy: -0.573 local terms energy: -145.692825 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -514.617430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.617430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.469115 (E_RNA) where: Base-Base interactions energy: -381.606 where: short stacking energy: -144.394 Base-Backbone interact. energy: 1.340 local terms energy: -137.203220 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -529.853868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.853868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.671314 (E_RNA) where: Base-Base interactions energy: -385.500 where: short stacking energy: -149.870 Base-Backbone interact. energy: 1.536 local terms energy: -146.707303 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -39.358 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: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -460.250348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.250348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.286970 (E_RNA) where: Base-Base interactions energy: -340.016 where: short stacking energy: -139.912 Base-Backbone interact. energy: -0.791 local terms energy: -139.479865 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 20.037 (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: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -482.711012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.711012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.346092 (E_RNA) where: Base-Base interactions energy: -346.480 where: short stacking energy: -134.118 Base-Backbone interact. energy: -0.353 local terms energy: -139.513042 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 3.635 (S_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: 23 Temperature: 1.300000 Total energy: -465.809627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.809627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.684719 (E_RNA) where: Base-Base interactions energy: -335.900 where: short stacking energy: -132.505 Base-Backbone interact. energy: -0.692 local terms energy: -139.139306 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: 8.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -443.050290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.050290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.612090 (E_RNA) where: Base-Base interactions energy: -329.481 where: short stacking energy: -126.363 Base-Backbone interact. energy: 1.330 local terms energy: -122.461829 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 7.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -589.485314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.485314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.911872 (E_RNA) where: Base-Base interactions energy: -430.856 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.428 local terms energy: -158.627752 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -536.095343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.095343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.822460 (E_RNA) where: Base-Base interactions energy: -389.629 where: short stacking energy: -151.744 Base-Backbone interact. energy: 0.259 local terms energy: -148.452881 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -529.662386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.662386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.242241 (E_RNA) where: Base-Base interactions energy: -385.987 where: short stacking energy: -149.235 Base-Backbone interact. energy: -1.161 local terms energy: -148.093725 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 5.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -514.585066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.585066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.579151 (E_RNA) where: Base-Base interactions energy: -383.594 where: short stacking energy: -144.538 Base-Backbone interact. energy: -0.883 local terms energy: -135.102109 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -525.479703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.479703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.244024 (E_RNA) where: Base-Base interactions energy: -391.074 where: short stacking energy: -142.821 Base-Backbone interact. energy: 2.305 local terms energy: -137.475521 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -40.464 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -515.194348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.194348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.007525 (E_RNA) where: Base-Base interactions energy: -376.907 where: short stacking energy: -138.356 Base-Backbone interact. energy: 0.504 local terms energy: -139.604961 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -36.812 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: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -482.708270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.708270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.323515 (E_RNA) where: Base-Base interactions energy: -348.108 where: short stacking energy: -134.932 Base-Backbone interact. energy: -0.578 local terms energy: -140.637263 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 6.615 (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: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -444.175039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.175039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.291513 (E_RNA) where: Base-Base interactions energy: -348.080 where: short stacking energy: -131.192 Base-Backbone interact. energy: -0.246 local terms energy: -113.965485 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 18.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -449.213908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.213908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.874123 (E_RNA) where: Base-Base interactions energy: -330.875 where: short stacking energy: -134.629 Base-Backbone interact. energy: -0.253 local terms energy: -129.745850 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 11.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -449.166198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.166198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.999858 (E_RNA) where: Base-Base interactions energy: -325.015 where: short stacking energy: -115.714 Base-Backbone interact. energy: -0.133 local terms energy: -129.852267 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -33.220 Dist. restrs. and SS energy: 5.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -586.245080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.245080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.386071 (E_RNA) where: Base-Base interactions energy: -428.316 where: short stacking energy: -157.230 Base-Backbone interact. energy: -0.232 local terms energy: -157.837959 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -45.720 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: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -541.150562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.150562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.807633 (E_RNA) where: Base-Base interactions energy: -397.874 where: short stacking energy: -154.117 Base-Backbone interact. energy: -0.101 local terms energy: -144.833097 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -531.656590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.656590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.574291 (E_RNA) where: Base-Base interactions energy: -388.562 where: short stacking energy: -152.528 Base-Backbone interact. energy: -0.064 local terms energy: -148.947655 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: 5.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -541.841269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.841269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.963047 (E_RNA) where: Base-Base interactions energy: -399.639 where: short stacking energy: -150.812 Base-Backbone interact. energy: -0.650 local terms energy: -141.674780 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -38.460 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: 25 Temperature: 1.100000 Total energy: -499.073544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.073544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.576929 (E_RNA) where: Base-Base interactions energy: -360.116 where: short stacking energy: -131.638 Base-Backbone interact. energy: -0.360 local terms energy: -143.100384 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -511.553146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.553146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.790721 (E_RNA) where: Base-Base interactions energy: -376.936 where: short stacking energy: -142.623 Base-Backbone interact. energy: 1.018 local terms energy: -137.872293 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -500.935772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.935772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.411902 (E_RNA) where: Base-Base interactions energy: -369.430 where: short stacking energy: -130.886 Base-Backbone interact. energy: -0.169 local terms energy: -133.813164 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -31.879 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -470.979648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.979648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.955995 (E_RNA) where: Base-Base interactions energy: -357.068 where: short stacking energy: -135.777 Base-Backbone interact. energy: -0.604 local terms energy: -124.344983 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 9.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -437.870384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.870384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.398730 (E_RNA) where: Base-Base interactions energy: -323.894 where: short stacking energy: -130.608 Base-Backbone interact. energy: -0.583 local terms energy: -132.922441 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 19.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -444.914126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.914126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.889641 (E_RNA) where: Base-Base interactions energy: -338.158 where: short stacking energy: -137.069 Base-Backbone interact. energy: 0.623 local terms energy: -115.354873 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 7.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -601.833514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.833514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.941817 (E_RNA) where: Base-Base interactions energy: -440.916 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.286 local terms energy: -160.739924 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -45.394 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: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -539.629482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.629482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.908126 (E_RNA) where: Base-Base interactions energy: -405.926 where: short stacking energy: -153.057 Base-Backbone interact. energy: -0.139 local terms energy: -133.842814 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -553.352163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.352163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.432452 (E_RNA) where: Base-Base interactions energy: -406.137 where: short stacking energy: -150.096 Base-Backbone interact. energy: 1.422 local terms energy: -149.717307 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -40.880 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: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -536.470301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.470301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.005086 (E_RNA) where: Base-Base interactions energy: -384.914 where: short stacking energy: -140.591 Base-Backbone interact. energy: -0.632 local terms energy: -153.458753 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -44.758 Dist. restrs. and SS energy: 2.535 (S_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: 26 Temperature: 1.100000 Total energy: -503.220232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.220232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.682877 (E_RNA) where: Base-Base interactions energy: -377.954 where: short stacking energy: -143.689 Base-Backbone interact. energy: 4.618 local terms energy: -133.347337 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -498.737945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.737945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.698504 (E_RNA) where: Base-Base interactions energy: -369.807 where: short stacking energy: -141.062 Base-Backbone interact. energy: -0.694 local terms energy: -133.197884 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -494.556838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.556838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.112985 (E_RNA) where: Base-Base interactions energy: -367.264 where: short stacking energy: -141.323 Base-Backbone interact. energy: 1.380 local terms energy: -130.229069 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -474.527874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.527874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.785655 (E_RNA) where: Base-Base interactions energy: -350.260 where: short stacking energy: -135.221 Base-Backbone interact. energy: -0.082 local terms energy: -130.545726 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 5.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -461.342653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.342653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.733425 (E_RNA) where: Base-Base interactions energy: -336.520 where: short stacking energy: -128.937 Base-Backbone interact. energy: -0.116 local terms energy: -136.097130 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 11.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -425.775849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.775849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.021643 (E_RNA) where: Base-Base interactions energy: -325.096 where: short stacking energy: -123.821 Base-Backbone interact. energy: -0.285 local terms energy: -122.641485 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 22.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -593.746442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.746442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.883433 (E_RNA) where: Base-Base interactions energy: -433.917 where: short stacking energy: -168.199 Base-Backbone interact. energy: -0.232 local terms energy: -159.734625 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -563.664440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.664440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.886222 (E_RNA) where: Base-Base interactions energy: -425.375 where: short stacking energy: -157.812 Base-Backbone interact. energy: 4.594 local terms energy: -143.105371 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -535.304616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.304616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.695980 (E_RNA) where: Base-Base interactions energy: -398.379 where: short stacking energy: -156.070 Base-Backbone interact. energy: 1.554 local terms energy: -139.000393 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -530.874146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.874146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.712837 (E_RNA) where: Base-Base interactions energy: -392.791 where: short stacking energy: -152.242 Base-Backbone interact. energy: -0.776 local terms energy: -139.145936 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -510.204576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.204576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.198371 (E_RNA) where: Base-Base interactions energy: -372.812 where: short stacking energy: -136.209 Base-Backbone interact. energy: -0.580 local terms energy: -138.805948 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -41.715 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -497.113858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.113858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.665042 (E_RNA) where: Base-Base interactions energy: -360.627 where: short stacking energy: -136.870 Base-Backbone interact. energy: -0.146 local terms energy: -140.892252 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -483.072901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.072901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.437966 (E_RNA) where: Base-Base interactions energy: -353.596 where: short stacking energy: -126.426 Base-Backbone interact. energy: -0.365 local terms energy: -130.476937 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -465.149385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.149385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.810190 (E_RNA) where: Base-Base interactions energy: -345.263 where: short stacking energy: -128.083 Base-Backbone interact. energy: -0.524 local terms energy: -125.526706 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.504 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -448.364834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.364834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.743113 (E_RNA) where: Base-Base interactions energy: -337.230 where: short stacking energy: -127.348 Base-Backbone interact. energy: -0.332 local terms energy: -114.181008 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -33.079 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: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -422.387210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.387210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.344771 (E_RNA) where: Base-Base interactions energy: -311.729 where: short stacking energy: -120.845 Base-Backbone interact. energy: 1.122 local terms energy: -128.738243 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 16.958 (S_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: 28 Temperature: 0.900000 Total energy: -568.898656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.898656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.025212 (E_RNA) where: Base-Base interactions energy: -414.365 where: short stacking energy: -153.866 Base-Backbone interact. energy: 1.460 local terms energy: -156.120295 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -588.212037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.212037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.499097 (E_RNA) where: Base-Base interactions energy: -429.430 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.958 local terms energy: -158.110282 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -45.394 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: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -536.283026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.283026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.062154 (E_RNA) where: Base-Base interactions energy: -390.061 where: short stacking energy: -150.141 Base-Backbone interact. energy: -0.157 local terms energy: -150.933874 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -533.778523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.778523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.873672 (E_RNA) where: Base-Base interactions energy: -397.234 where: short stacking energy: -144.802 Base-Backbone interact. energy: 0.648 local terms energy: -141.287808 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -514.715567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.715567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.767803 (E_RNA) where: Base-Base interactions energy: -376.512 where: short stacking energy: -145.904 Base-Backbone interact. energy: 2.144 local terms energy: -146.399646 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -491.817394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.817394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.565381 (E_RNA) where: Base-Base interactions energy: -364.644 where: short stacking energy: -134.132 Base-Backbone interact. energy: 0.410 local terms energy: -136.331873 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 8.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -494.328381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.328381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.502465 (E_RNA) where: Base-Base interactions energy: -380.022 where: short stacking energy: -143.605 Base-Backbone interact. energy: 6.809 local terms energy: -124.289060 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 3.174 (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: 28 Temperature: 1.250000 Total energy: -463.361053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.361053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.045287 (E_RNA) where: Base-Base interactions energy: -350.396 where: short stacking energy: -133.668 Base-Backbone interact. energy: -0.198 local terms energy: -120.137154 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 6.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -429.559849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.559849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.080453 (E_RNA) where: Base-Base interactions energy: -320.881 where: short stacking energy: -126.696 Base-Backbone interact. energy: 0.043 local terms energy: -125.242157 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 16.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -432.706073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.706073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.918169 (E_RNA) where: Base-Base interactions energy: -324.382 where: short stacking energy: -128.725 Base-Backbone interact. energy: -0.128 local terms energy: -122.407938 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 14.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -569.426802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.426802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.020932 (E_RNA) where: Base-Base interactions energy: -412.103 where: short stacking energy: -153.174 Base-Backbone interact. energy: 0.682 local terms energy: -159.599766 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -593.679727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.679727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.906434 (E_RNA) where: Base-Base interactions energy: -436.031 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.287 local terms energy: -157.588925 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -527.716970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.716970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.015737 (E_RNA) where: Base-Base interactions energy: -387.238 where: short stacking energy: -152.584 Base-Backbone interact. energy: -0.293 local terms energy: -142.980537 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -520.065429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.065429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.911401 (E_RNA) where: Base-Base interactions energy: -383.705 where: short stacking energy: -148.230 Base-Backbone interact. energy: 0.913 local terms energy: -144.119884 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 6.846 (S_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: 29 Temperature: 1.100000 Total energy: -525.094132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.094132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.561471 (E_RNA) where: Base-Base interactions energy: -392.774 where: short stacking energy: -142.978 Base-Backbone interact. energy: 0.989 local terms energy: -135.776391 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 2.467 (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: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -495.651960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.651960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.093713 (E_RNA) where: Base-Base interactions energy: -372.642 where: short stacking energy: -141.164 Base-Backbone interact. energy: -0.785 local terms energy: -126.666979 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 4.442 (S_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: 29 Temperature: 1.200000 Total energy: -510.041902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.041902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.261305 (E_RNA) where: Base-Base interactions energy: -379.917 where: short stacking energy: -142.494 Base-Backbone interact. energy: 1.623 local terms energy: -133.967112 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 2.219 (S_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: 29 Temperature: 1.250000 Total energy: -441.762674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.762674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.494621 (E_RNA) where: Base-Base interactions energy: -330.963 where: short stacking energy: -134.914 Base-Backbone interact. energy: -0.461 local terms energy: -131.070122 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 20.732 (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: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -446.010954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.010954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.818078 (E_RNA) where: Base-Base interactions energy: -339.697 where: short stacking energy: -130.743 Base-Backbone interact. energy: -0.158 local terms energy: -115.473046 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -32.974 Dist. restrs. and SS energy: 7.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -412.605926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.605926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.185774 (E_RNA) where: Base-Base interactions energy: -300.099 where: short stacking energy: -109.393 Base-Backbone interact. energy: -0.019 local terms energy: -118.067598 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: 5.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -591.015362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.015362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.187475 (E_RNA) where: Base-Base interactions energy: -433.134 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.375 local terms energy: -157.678925 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -568.691787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.691787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.824003 (E_RNA) where: Base-Base interactions energy: -425.429 where: short stacking energy: -154.565 Base-Backbone interact. energy: 0.870 local terms energy: -144.264688 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -40.335 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: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -538.752834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.752834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.458252 (E_RNA) where: Base-Base interactions energy: -383.586 where: short stacking energy: -151.476 Base-Backbone interact. energy: -0.016 local terms energy: -157.045097 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -521.161691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.161691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.378458 (E_RNA) where: Base-Base interactions energy: -387.988 where: short stacking energy: -141.150 Base-Backbone interact. energy: -0.254 local terms energy: -134.136533 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -38.083 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: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -527.251251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.251251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.316000 (E_RNA) where: Base-Base interactions energy: -399.963 where: short stacking energy: -153.760 Base-Backbone interact. energy: 1.413 local terms energy: -130.766054 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -505.692267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.692267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.045046 (E_RNA) where: Base-Base interactions energy: -374.533 where: short stacking energy: -146.765 Base-Backbone interact. energy: -0.737 local terms energy: -132.774564 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -507.037978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.037978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.553539 (E_RNA) where: Base-Base interactions energy: -369.366 where: short stacking energy: -138.229 Base-Backbone interact. energy: -0.449 local terms energy: -138.737772 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -467.390627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.390627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.668231 (E_RNA) where: Base-Base interactions energy: -361.130 where: short stacking energy: -140.276 Base-Backbone interact. energy: 0.209 local terms energy: -121.747904 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 15.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -458.347666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.347666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.860682 (E_RNA) where: Base-Base interactions energy: -342.465 where: short stacking energy: -129.499 Base-Backbone interact. energy: -0.487 local terms energy: -124.910892 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 9.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -425.052648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.052648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.596189 (E_RNA) where: Base-Base interactions energy: -314.006 where: short stacking energy: -123.337 Base-Backbone interact. energy: -0.362 local terms energy: -119.228149 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 8.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -583.961769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.961769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.170734 (E_RNA) where: Base-Base interactions energy: -429.698 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.457 local terms energy: -154.015573 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -44.599 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: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -537.201544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.201544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.122107 (E_RNA) where: Base-Base interactions energy: -393.570 where: short stacking energy: -148.507 Base-Backbone interact. energy: 0.918 local terms energy: -147.470422 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -556.970818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.970818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.482580 (E_RNA) where: Base-Base interactions energy: -402.529 where: short stacking energy: -150.352 Base-Backbone interact. energy: 0.909 local terms energy: -155.862510 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -533.900681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.900681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.934611 (E_RNA) where: Base-Base interactions energy: -400.975 where: short stacking energy: -151.910 Base-Backbone interact. energy: -0.500 local terms energy: -135.459330 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -527.488870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.488870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.624319 (E_RNA) where: Base-Base interactions energy: -382.463 where: short stacking energy: -142.077 Base-Backbone interact. energy: -0.596 local terms energy: -146.565602 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -43.770 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -520.657411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.657411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.062721 (E_RNA) where: Base-Base interactions energy: -378.995 where: short stacking energy: -142.461 Base-Backbone interact. energy: -0.113 local terms energy: -141.954682 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -37.099 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: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -493.696732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.696732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.503961 (E_RNA) where: Base-Base interactions energy: -373.663 where: short stacking energy: -133.179 Base-Backbone interact. energy: -0.907 local terms energy: -120.934335 where: bonds (distance) C4'-P energy: -10.410 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -477.611642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.611642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.666727 (E_RNA) where: Base-Base interactions energy: -355.872 where: short stacking energy: -136.795 Base-Backbone interact. energy: 1.156 local terms energy: -127.950656 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -457.901256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.901256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.443690 (E_RNA) where: Base-Base interactions energy: -351.841 where: short stacking energy: -134.187 Base-Backbone interact. energy: 7.309 local terms energy: -128.911782 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 15.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -408.512683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.512683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.997096 (E_RNA) where: Base-Base interactions energy: -306.252 where: short stacking energy: -123.341 Base-Backbone interact. energy: -0.071 local terms energy: -113.674012 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -30.975 Dist. restrs. and SS energy: 11.484 (S_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: 32 Temperature: 0.900000 Total energy: -589.865259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.865259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.027634 (E_RNA) where: Base-Base interactions energy: -431.243 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.201 local terms energy: -158.583875 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -46.280 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: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -528.125870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.125870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.712449 (E_RNA) where: Base-Base interactions energy: -388.462 where: short stacking energy: -152.777 Base-Backbone interact. energy: 0.290 local terms energy: -144.627346 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -547.473139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.473139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.679292 (E_RNA) where: Base-Base interactions energy: -397.407 where: short stacking energy: -141.296 Base-Backbone interact. energy: 1.073 local terms energy: -151.345033 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -540.725673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.725673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.117734 (E_RNA) where: Base-Base interactions energy: -399.606 where: short stacking energy: -146.420 Base-Backbone interact. energy: 1.587 local terms energy: -143.098795 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -518.903925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.903925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.476240 (E_RNA) where: Base-Base interactions energy: -376.278 where: short stacking energy: -139.402 Base-Backbone interact. energy: 2.315 local terms energy: -146.512942 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -505.465287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.465287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.608111 (E_RNA) where: Base-Base interactions energy: -371.359 where: short stacking energy: -145.699 Base-Backbone interact. energy: -0.402 local terms energy: -135.847065 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 2.143 (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: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -499.083944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.083944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.128591 (E_RNA) where: Base-Base interactions energy: -372.350 where: short stacking energy: -138.912 Base-Backbone interact. energy: -0.719 local terms energy: -131.060020 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -488.349454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.349454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.694764 (E_RNA) where: Base-Base interactions energy: -368.762 where: short stacking energy: -142.814 Base-Backbone interact. energy: 1.262 local terms energy: -124.322739 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -461.757451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.757451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.625433 (E_RNA) where: Base-Base interactions energy: -331.820 where: short stacking energy: -126.485 Base-Backbone interact. energy: -0.623 local terms energy: -133.182326 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -440.764766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.764766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.200712 (E_RNA) where: Base-Base interactions energy: -333.252 where: short stacking energy: -128.572 Base-Backbone interact. energy: -0.109 local terms energy: -129.839562 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 22.436 (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: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -602.632280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.632280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.793843 (E_RNA) where: Base-Base interactions energy: -440.965 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.674 local terms energy: -161.154567 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -46.339 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: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -552.712778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.712778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.562361 (E_RNA) where: Base-Base interactions energy: -402.720 where: short stacking energy: -153.814 Base-Backbone interact. energy: -0.200 local terms energy: -150.642023 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -40.268 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: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -526.380434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.380434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.239397 (E_RNA) where: Base-Base interactions energy: -395.048 where: short stacking energy: -156.752 Base-Backbone interact. energy: 0.578 local terms energy: -135.816597 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 3.859 (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: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -538.469207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.469207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.301890 (E_RNA) where: Base-Base interactions energy: -406.173 where: short stacking energy: -153.257 Base-Backbone interact. energy: 1.107 local terms energy: -134.235875 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -37.719 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: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -520.102517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.102517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.484690 (E_RNA) where: Base-Base interactions energy: -383.331 where: short stacking energy: -138.327 Base-Backbone interact. energy: 0.851 local terms energy: -138.004521 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -37.870 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: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -512.691707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.691707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.864807 (E_RNA) where: Base-Base interactions energy: -376.493 where: short stacking energy: -144.692 Base-Backbone interact. energy: -0.649 local terms energy: -138.722199 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 3.173 (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: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -485.782555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.782555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.215607 (E_RNA) where: Base-Base interactions energy: -363.522 where: short stacking energy: -133.387 Base-Backbone interact. energy: -0.456 local terms energy: -129.357587 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -489.075009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.075009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.234680 (E_RNA) where: Base-Base interactions energy: -364.619 where: short stacking energy: -137.660 Base-Backbone interact. energy: -0.120 local terms energy: -129.495265 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -487.235824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.235824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.721860 (E_RNA) where: Base-Base interactions energy: -358.645 where: short stacking energy: -135.484 Base-Backbone interact. energy: -1.137 local terms energy: -133.939897 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 6.486 (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: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -450.616500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.616500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.936056 (E_RNA) where: Base-Base interactions energy: -337.770 where: short stacking energy: -130.582 Base-Backbone interact. energy: 1.466 local terms energy: -133.631679 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 19.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -586.020476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.020476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.146613 (E_RNA) where: Base-Base interactions energy: -430.423 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.243 local terms energy: -155.480903 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -545.071209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.071209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.429976 (E_RNA) where: Base-Base interactions energy: -397.235 where: short stacking energy: -146.621 Base-Backbone interact. energy: -0.084 local terms energy: -148.110848 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -40.989 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: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -546.743718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.743718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.493338 (E_RNA) where: Base-Base interactions energy: -397.160 where: short stacking energy: -146.862 Base-Backbone interact. energy: -0.347 local terms energy: -149.986914 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -39.567 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: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -518.205372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.205372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.404691 (E_RNA) where: Base-Base interactions energy: -383.736 where: short stacking energy: -145.703 Base-Backbone interact. energy: -0.218 local terms energy: -138.450491 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -522.758477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.758477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.668302 (E_RNA) where: Base-Base interactions energy: -395.004 where: short stacking energy: -149.857 Base-Backbone interact. energy: 0.007 local terms energy: -131.670878 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -520.655650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.655650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.757794 (E_RNA) where: Base-Base interactions energy: -380.204 where: short stacking energy: -141.050 Base-Backbone interact. energy: 2.789 local terms energy: -144.342865 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -490.206520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.206520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.123496 (E_RNA) where: Base-Base interactions energy: -364.403 where: short stacking energy: -136.169 Base-Backbone interact. energy: -0.653 local terms energy: -138.485259 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 10.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.418 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -514.991985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.991985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.554550 (E_RNA) where: Base-Base interactions energy: -375.011 where: short stacking energy: -146.929 Base-Backbone interact. energy: -0.017 local terms energy: -141.526385 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -470.307321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.307321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.857603 (E_RNA) where: Base-Base interactions energy: -349.978 where: short stacking energy: -135.972 Base-Backbone interact. energy: 0.370 local terms energy: -137.250036 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 16.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -472.942383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.942383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.600793 (E_RNA) where: Base-Base interactions energy: -351.020 where: short stacking energy: -128.923 Base-Backbone interact. energy: 0.591 local terms energy: -128.580686 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -589.308894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.308894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.619415 (E_RNA) where: Base-Base interactions energy: -433.123 where: short stacking energy: -166.762 Base-Backbone interact. energy: -1.007 local terms energy: -155.489047 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -550.149104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.149104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.002042 (E_RNA) where: Base-Base interactions energy: -400.797 where: short stacking energy: -147.845 Base-Backbone interact. energy: 1.631 local terms energy: -151.836167 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -555.579230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.579230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.869976 (E_RNA) where: Base-Base interactions energy: -403.218 where: short stacking energy: -147.183 Base-Backbone interact. energy: 1.798 local terms energy: -154.450070 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -37.927 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: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -529.576646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.576646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.909315 (E_RNA) where: Base-Base interactions energy: -382.274 where: short stacking energy: -141.578 Base-Backbone interact. energy: 0.110 local terms energy: -150.745602 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: 3.333 (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: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -513.720575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.720575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.811441 (E_RNA) where: Base-Base interactions energy: -384.206 where: short stacking energy: -145.319 Base-Backbone interact. energy: -0.190 local terms energy: -132.414905 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -499.759695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.759695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.363523 (E_RNA) where: Base-Base interactions energy: -378.153 where: short stacking energy: -145.597 Base-Backbone interact. energy: -0.759 local terms energy: -125.688871 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -533.179805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.179805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.860372 (E_RNA) where: Base-Base interactions energy: -395.369 where: short stacking energy: -145.432 Base-Backbone interact. energy: 0.808 local terms energy: -139.299417 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -561.769025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.769025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.205896 (E_RNA) where: Base-Base interactions energy: -411.823 where: short stacking energy: -160.277 Base-Backbone interact. energy: -0.009 local terms energy: -150.374083 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -47.992 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: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -454.315923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.315923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.115597 (E_RNA) where: Base-Base interactions energy: -339.158 where: short stacking energy: -128.693 Base-Backbone interact. energy: -0.112 local terms energy: -130.845029 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 15.800 (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: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -460.282006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.282006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.761039 (E_RNA) where: Base-Base interactions energy: -334.773 where: short stacking energy: -131.944 Base-Backbone interact. energy: 1.993 local terms energy: -132.328077 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -588.514261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.514261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.575125 (E_RNA) where: Base-Base interactions energy: -431.386 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.391 local terms energy: -156.798998 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -553.147413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.147413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.427247 (E_RNA) where: Base-Base interactions energy: -404.024 where: short stacking energy: -158.710 Base-Backbone interact. energy: 3.200 local terms energy: -153.602714 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -562.382615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.382615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.790194 (E_RNA) where: Base-Base interactions energy: -414.093 where: short stacking energy: -153.786 Base-Backbone interact. energy: 1.725 local terms energy: -150.422370 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -40.303 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: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -542.922971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.922971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.944787 (E_RNA) where: Base-Base interactions energy: -394.488 where: short stacking energy: -150.667 Base-Backbone interact. energy: -1.739 local terms energy: -149.718618 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -506.983886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.983886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.381917 (E_RNA) where: Base-Base interactions energy: -365.014 where: short stacking energy: -140.897 Base-Backbone interact. energy: -0.043 local terms energy: -145.325477 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -488.833506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.833506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.963093 (E_RNA) where: Base-Base interactions energy: -361.432 where: short stacking energy: -138.860 Base-Backbone interact. energy: -0.580 local terms energy: -137.287441 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 9.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -561.929209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.929209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.632974 (E_RNA) where: Base-Base interactions energy: -418.534 where: short stacking energy: -163.041 Base-Backbone interact. energy: -0.003 local terms energy: -144.095322 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -510.200219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.200219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.260280 (E_RNA) where: Base-Base interactions energy: -389.212 where: short stacking energy: -147.650 Base-Backbone interact. energy: 2.399 local terms energy: -124.447721 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -458.984505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.984505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.195813 (E_RNA) where: Base-Base interactions energy: -332.136 where: short stacking energy: -119.489 Base-Backbone interact. energy: 0.868 local terms energy: -131.927666 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -35.501 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: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -428.567101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.567101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.892131 (E_RNA) where: Base-Base interactions energy: -325.637 where: short stacking energy: -124.588 Base-Backbone interact. energy: 0.054 local terms energy: -119.309324 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 16.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -604.042397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.042397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.392380 (E_RNA) where: Base-Base interactions energy: -434.763 where: short stacking energy: -162.169 Base-Backbone interact. energy: -0.860 local terms energy: -168.769408 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -48.066 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: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -557.046432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.046432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.133870 (E_RNA) where: Base-Base interactions energy: -412.307 where: short stacking energy: -156.664 Base-Backbone interact. energy: 2.380 local terms energy: -147.206986 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -42.371 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: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -547.588736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.588736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.107964 (E_RNA) where: Base-Base interactions energy: -400.672 where: short stacking energy: -146.361 Base-Backbone interact. energy: -0.616 local terms energy: -147.820068 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -521.408865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.408865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.030461 (E_RNA) where: Base-Base interactions energy: -378.105 where: short stacking energy: -131.866 Base-Backbone interact. energy: 0.159 local terms energy: -144.085051 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -37.997 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: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -525.541075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.541075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.251753 (E_RNA) where: Base-Base interactions energy: -393.039 where: short stacking energy: -147.051 Base-Backbone interact. energy: -0.356 local terms energy: -133.856769 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -569.234574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.234574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.603942 (E_RNA) where: Base-Base interactions energy: -419.290 where: short stacking energy: -167.420 Base-Backbone interact. energy: -0.026 local terms energy: -150.288113 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -480.537223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.537223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.853142 (E_RNA) where: Base-Base interactions energy: -357.194 where: short stacking energy: -142.170 Base-Backbone interact. energy: 0.269 local terms energy: -129.000237 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -503.180906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.180906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.751456 (E_RNA) where: Base-Base interactions energy: -387.669 where: short stacking energy: -147.892 Base-Backbone interact. energy: 0.355 local terms energy: -120.437118 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 4.571 (S_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: 37 Temperature: 1.300000 Total energy: -470.098656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.098656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.216197 (E_RNA) where: Base-Base interactions energy: -352.889 where: short stacking energy: -136.304 Base-Backbone interact. energy: -0.009 local terms energy: -122.318929 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -430.279173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.279173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.415281 (E_RNA) where: Base-Base interactions energy: -325.155 where: short stacking energy: -119.715 Base-Backbone interact. energy: -1.375 local terms energy: -121.884883 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 18.136 (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: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -584.975825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.975825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.405840 (E_RNA) where: Base-Base interactions energy: -420.782 where: short stacking energy: -159.648 Base-Backbone interact. energy: -0.189 local terms energy: -164.434568 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -45.160 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: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -552.664152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.664152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.915120 (E_RNA) where: Base-Base interactions energy: -408.213 where: short stacking energy: -147.288 Base-Backbone interact. energy: -0.066 local terms energy: -147.636296 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -544.162401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.162401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.154690 (E_RNA) where: Base-Base interactions energy: -403.035 where: short stacking energy: -150.338 Base-Backbone interact. energy: -0.689 local terms energy: -141.430626 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -526.532040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.532040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.618933 (E_RNA) where: Base-Base interactions energy: -386.896 where: short stacking energy: -145.143 Base-Backbone interact. energy: -0.541 local terms energy: -140.181868 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -580.476143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.476143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.588080 (E_RNA) where: Base-Base interactions energy: -427.337 where: short stacking energy: -155.491 Base-Backbone interact. energy: -0.008 local terms energy: -153.242877 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -49.630 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: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -515.858389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.858389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.116146 (E_RNA) where: Base-Base interactions energy: -376.205 where: short stacking energy: -141.400 Base-Backbone interact. energy: -0.265 local terms energy: -143.646630 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 4.258 (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: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -507.102508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.102508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.427581 (E_RNA) where: Base-Base interactions energy: -376.523 where: short stacking energy: -135.813 Base-Backbone interact. energy: -0.500 local terms energy: -132.405060 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -479.911280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.911280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.528304 (E_RNA) where: Base-Base interactions energy: -363.369 where: short stacking energy: -142.899 Base-Backbone interact. energy: -0.274 local terms energy: -121.884771 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 5.617 (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: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -457.243049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.243049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.369737 (E_RNA) where: Base-Base interactions energy: -335.967 where: short stacking energy: -126.358 Base-Backbone interact. energy: 0.184 local terms energy: -136.587628 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 15.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -451.799202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.799202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.686303 (E_RNA) where: Base-Base interactions energy: -339.839 where: short stacking energy: -128.011 Base-Backbone interact. energy: 0.848 local terms energy: -117.385326 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -590.823068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.823068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.032770 (E_RNA) where: Base-Base interactions energy: -426.088 where: short stacking energy: -157.672 Base-Backbone interact. energy: -0.898 local terms energy: -164.046985 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -548.151599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.151599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.237248 (E_RNA) where: Base-Base interactions energy: -405.431 where: short stacking energy: -153.572 Base-Backbone interact. energy: -0.175 local terms energy: -142.631265 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -38.933 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: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -547.979620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.979620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.043307 (E_RNA) where: Base-Base interactions energy: -393.612 where: short stacking energy: -141.837 Base-Backbone interact. energy: 0.262 local terms energy: -156.692597 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -591.452677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.452677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.597227 (E_RNA) where: Base-Base interactions energy: -434.912 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.006 local terms energy: -156.679114 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -512.815807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.815807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.093056 (E_RNA) where: Base-Base interactions energy: -376.533 where: short stacking energy: -141.967 Base-Backbone interact. energy: -0.679 local terms energy: -136.881189 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -520.480210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.480210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.222445 (E_RNA) where: Base-Base interactions energy: -394.193 where: short stacking energy: -147.515 Base-Backbone interact. energy: -0.203 local terms energy: -127.826231 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -522.885727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.885727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.467385 (E_RNA) where: Base-Base interactions energy: -391.298 where: short stacking energy: -148.607 Base-Backbone interact. energy: 0.130 local terms energy: -132.299066 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -38.653 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: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -480.207514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.207514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.609929 (E_RNA) where: Base-Base interactions energy: -350.901 where: short stacking energy: -133.132 Base-Backbone interact. energy: -0.422 local terms energy: -136.286516 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 7.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -462.967507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.967507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.187311 (E_RNA) where: Base-Base interactions energy: -349.106 where: short stacking energy: -137.385 Base-Backbone interact. energy: 0.750 local terms energy: -135.831404 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 21.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -471.585618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.585618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.643178 (E_RNA) where: Base-Base interactions energy: -355.788 where: short stacking energy: -134.373 Base-Backbone interact. energy: 0.223 local terms energy: -120.078713 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -587.085190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.085190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.215397 (E_RNA) where: Base-Base interactions energy: -429.051 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.194 local terms energy: -157.970193 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -541.692283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.692283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.135941 (E_RNA) where: Base-Base interactions energy: -396.166 where: short stacking energy: -146.324 Base-Backbone interact. energy: 0.003 local terms energy: -145.973150 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -37.746 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: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -592.094126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.094126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.536966 (E_RNA) where: Base-Base interactions energy: -430.045 where: short stacking energy: -167.481 Base-Backbone interact. energy: -0.004 local terms energy: -162.488308 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -50.668 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: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -537.434580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.434580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.744193 (E_RNA) where: Base-Base interactions energy: -391.919 where: short stacking energy: -146.578 Base-Backbone interact. energy: -0.100 local terms energy: -146.725501 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 1.310 (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: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -516.345388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.345388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.431355 (E_RNA) where: Base-Base interactions energy: -374.861 where: short stacking energy: -143.578 Base-Backbone interact. energy: -0.263 local terms energy: -143.307016 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -533.864038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.864038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.674522 (E_RNA) where: Base-Base interactions energy: -391.836 where: short stacking energy: -136.298 Base-Backbone interact. energy: 0.602 local terms energy: -145.439628 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -35.979 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: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -518.028121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.028121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.144811 (E_RNA) where: Base-Base interactions energy: -383.645 where: short stacking energy: -137.708 Base-Backbone interact. energy: -0.965 local terms energy: -134.534050 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -480.271815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.271815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.194246 (E_RNA) where: Base-Base interactions energy: -353.201 where: short stacking energy: -139.515 Base-Backbone interact. energy: -0.376 local terms energy: -134.746685 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 7.922 (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: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -454.260376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.260376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.123556 (E_RNA) where: Base-Base interactions energy: -355.135 where: short stacking energy: -136.230 Base-Backbone interact. energy: 3.550 local terms energy: -120.538616 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: 17.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -461.419025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.419025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.757499 (E_RNA) where: Base-Base interactions energy: -345.059 where: short stacking energy: -139.270 Base-Backbone interact. energy: 0.495 local terms energy: -121.194375 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -594.746009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.746009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.930060 (E_RNA) where: Base-Base interactions energy: -438.183 where: short stacking energy: -167.952 Base-Backbone interact. energy: 0.365 local terms energy: -157.112385 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -46.182 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: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -601.919147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.919147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.188887 (E_RNA) where: Base-Base interactions energy: -439.845 where: short stacking energy: -170.466 Base-Backbone interact. energy: -0.001 local terms energy: -162.342952 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -555.518320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.518320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.936518 (E_RNA) where: Base-Base interactions energy: -408.366 where: short stacking energy: -147.392 Base-Backbone interact. energy: 4.196 local terms energy: -151.766455 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -40.108 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: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -550.099515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.099515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.504419 (E_RNA) where: Base-Base interactions energy: -414.598 where: short stacking energy: -148.896 Base-Backbone interact. energy: 5.652 local terms energy: -141.559362 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -524.189126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.189126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.753036 (E_RNA) where: Base-Base interactions energy: -396.635 where: short stacking energy: -153.508 Base-Backbone interact. energy: -0.482 local terms energy: -131.636218 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -520.479662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.479662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.799977 (E_RNA) where: Base-Base interactions energy: -388.480 where: short stacking energy: -140.375 Base-Backbone interact. energy: -1.187 local terms energy: -131.132658 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -517.440801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.440801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.103127 (E_RNA) where: Base-Base interactions energy: -381.055 where: short stacking energy: -140.707 Base-Backbone interact. energy: -0.121 local terms energy: -136.927303 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -38.830 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: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -486.481893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.481893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.976639 (E_RNA) where: Base-Base interactions energy: -358.748 where: short stacking energy: -145.841 Base-Backbone interact. energy: -0.481 local terms energy: -134.748371 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 7.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -449.197241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.197241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.535767 (E_RNA) where: Base-Base interactions energy: -330.840 where: short stacking energy: -124.067 Base-Backbone interact. energy: -1.422 local terms energy: -130.273526 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 13.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -455.278584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.278584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.373224 (E_RNA) where: Base-Base interactions energy: -351.988 where: short stacking energy: -134.296 Base-Backbone interact. energy: -0.184 local terms energy: -106.201696 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 3.095 (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: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -605.089518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.089518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.184302 (E_RNA) where: Base-Base interactions energy: -446.350 where: short stacking energy: -176.638 Base-Backbone interact. energy: -0.001 local terms energy: -158.833377 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -50.625 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: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -586.695000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.695000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.321444 (E_RNA) where: Base-Base interactions energy: -430.210 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.010 local terms energy: -157.101422 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -49.071 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: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -550.500310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.500310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.632466 (E_RNA) where: Base-Base interactions energy: -406.797 where: short stacking energy: -147.146 Base-Backbone interact. energy: 5.525 local terms energy: -149.360248 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -42.150 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -534.806402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.806402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.020046 (E_RNA) where: Base-Base interactions energy: -384.101 where: short stacking energy: -143.465 Base-Backbone interact. energy: -0.384 local terms energy: -151.535072 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -544.287637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.287637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.788335 (E_RNA) where: Base-Base interactions energy: -394.817 where: short stacking energy: -148.980 Base-Backbone interact. energy: -0.485 local terms energy: -149.486954 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -531.396727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.396727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.865696 (E_RNA) where: Base-Base interactions energy: -397.968 where: short stacking energy: -153.072 Base-Backbone interact. energy: -0.389 local terms energy: -137.068366 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -496.099450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.099450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.343344 (E_RNA) where: Base-Base interactions energy: -362.902 where: short stacking energy: -135.171 Base-Backbone interact. energy: -1.085 local terms energy: -139.356163 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 7.244 (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: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -501.152675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.152675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.927145 (E_RNA) where: Base-Base interactions energy: -368.500 where: short stacking energy: -127.873 Base-Backbone interact. energy: 0.213 local terms energy: -133.640089 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -473.550648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.550648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.196083 (E_RNA) where: Base-Base interactions energy: -357.954 where: short stacking energy: -139.521 Base-Backbone interact. energy: 1.296 local terms energy: -133.538127 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 16.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -456.559756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.559756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.721402 (E_RNA) where: Base-Base interactions energy: -338.467 where: short stacking energy: -117.025 Base-Backbone interact. energy: 0.881 local terms energy: -124.135603 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 5.162 (S_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: 43 Temperature: 0.900000 Total energy: -609.573817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.573817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.715651 (E_RNA) where: Base-Base interactions energy: -450.996 where: short stacking energy: -173.771 Base-Backbone interact. energy: -0.044 local terms energy: -158.676399 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -51.337 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: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -602.426601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.426601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.123792 (E_RNA) where: Base-Base interactions energy: -440.129 where: short stacking energy: -171.605 Base-Backbone interact. energy: -0.002 local terms energy: -162.992961 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -552.986734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.986734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.175741 (E_RNA) where: Base-Base interactions energy: -409.291 where: short stacking energy: -152.840 Base-Backbone interact. energy: 2.006 local terms energy: -145.890812 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -549.551446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.551446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.022723 (E_RNA) where: Base-Base interactions energy: -412.351 where: short stacking energy: -155.654 Base-Backbone interact. energy: -1.183 local terms energy: -136.488683 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -531.466386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.466386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.840614 (E_RNA) where: Base-Base interactions energy: -404.607 where: short stacking energy: -146.750 Base-Backbone interact. energy: 1.896 local terms energy: -129.129016 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -40.411 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: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -496.989957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.989957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.664918 (E_RNA) where: Base-Base interactions energy: -380.380 where: short stacking energy: -145.075 Base-Backbone interact. energy: -1.041 local terms energy: -123.243688 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -37.738 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: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -536.291065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.291065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.392807 (E_RNA) where: Base-Base interactions energy: -400.170 where: short stacking energy: -151.294 Base-Backbone interact. energy: -0.222 local terms energy: -138.614832 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -467.027584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.027584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.059669 (E_RNA) where: Base-Base interactions energy: -357.267 where: short stacking energy: -133.233 Base-Backbone interact. energy: 0.390 local terms energy: -126.182189 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 16.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -503.175827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.175827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.611108 (E_RNA) where: Base-Base interactions energy: -372.644 where: short stacking energy: -133.506 Base-Backbone interact. energy: -0.371 local terms energy: -131.596225 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -35.941 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -462.485523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.485523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.103782 (E_RNA) where: Base-Base interactions energy: -328.609 where: short stacking energy: -128.099 Base-Backbone interact. energy: -0.183 local terms energy: -138.311757 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 4.618 (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: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -609.606572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.606572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.648872 (E_RNA) where: Base-Base interactions energy: -448.625 where: short stacking energy: -175.008 Base-Backbone interact. energy: -0.001 local terms energy: -161.022101 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -51.840 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: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -604.050616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.050616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.210214 (E_RNA) where: Base-Base interactions energy: -440.074 where: short stacking energy: -169.445 Base-Backbone interact. energy: -0.000 local terms energy: -164.135522 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -561.457461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.457461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.813721 (E_RNA) where: Base-Base interactions energy: -412.130 where: short stacking energy: -157.542 Base-Backbone interact. energy: 4.529 local terms energy: -154.212829 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -548.501479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.501479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.763773 (E_RNA) where: Base-Base interactions energy: -406.567 where: short stacking energy: -155.827 Base-Backbone interact. energy: -0.178 local terms energy: -142.019055 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -40.777 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -526.951549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.951549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.280166 (E_RNA) where: Base-Base interactions energy: -392.912 where: short stacking energy: -147.607 Base-Backbone interact. energy: -0.074 local terms energy: -135.294225 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -483.030045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.030045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.825890 (E_RNA) where: Base-Base interactions energy: -358.858 where: short stacking energy: -146.687 Base-Backbone interact. energy: -0.410 local terms energy: -133.621245 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 9.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -538.295141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.295141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.793159 (E_RNA) where: Base-Base interactions energy: -396.945 where: short stacking energy: -147.746 Base-Backbone interact. energy: -0.543 local terms energy: -141.521486 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -462.600049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.600049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.517878 (E_RNA) where: Base-Base interactions energy: -356.121 where: short stacking energy: -140.875 Base-Backbone interact. energy: 1.703 local terms energy: -125.099902 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -34.368 Dist. restrs. and SS energy: 16.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -493.622934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.622934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.195464 (E_RNA) where: Base-Base interactions energy: -381.965 where: short stacking energy: -139.338 Base-Backbone interact. energy: 7.721 local terms energy: -119.951050 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -34.683 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: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -461.707171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.707171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.009874 (E_RNA) where: Base-Base interactions energy: -341.956 where: short stacking energy: -121.001 Base-Backbone interact. energy: 0.289 local terms energy: -123.342966 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -32.064 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: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -603.885836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.885836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.001672 (E_RNA) where: Base-Base interactions energy: -439.321 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.022 local terms energy: -164.658528 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -51.688 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: 45 Temperature: 0.950000 Total energy: -597.820632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.820632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.942836 (E_RNA) where: Base-Base interactions energy: -439.382 where: short stacking energy: -170.241 Base-Backbone interact. energy: -0.005 local terms energy: -158.555569 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -559.092336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.092336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.291713 (E_RNA) where: Base-Base interactions energy: -408.153 where: short stacking energy: -155.589 Base-Backbone interact. energy: -1.510 local terms energy: -149.628591 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -548.613777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.613777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.371334 (E_RNA) where: Base-Base interactions energy: -408.134 where: short stacking energy: -156.102 Base-Backbone interact. energy: -0.882 local terms energy: -140.355036 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -526.769378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.769378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.820491 (E_RNA) where: Base-Base interactions energy: -385.714 where: short stacking energy: -146.685 Base-Backbone interact. energy: 1.550 local terms energy: -143.656656 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -521.948893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.948893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.892236 (E_RNA) where: Base-Base interactions energy: -386.119 where: short stacking energy: -149.886 Base-Backbone interact. energy: -0.435 local terms energy: -139.338716 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -483.713569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.713569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.758659 (E_RNA) where: Base-Base interactions energy: -354.837 where: short stacking energy: -141.314 Base-Backbone interact. energy: -0.724 local terms energy: -136.506976 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 8.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -500.716848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.716848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.263901 (E_RNA) where: Base-Base interactions energy: -380.645 where: short stacking energy: -146.486 Base-Backbone interact. energy: -0.256 local terms energy: -120.362303 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -37.024 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: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -450.788012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.788012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.753720 (E_RNA) where: Base-Base interactions energy: -327.633 where: short stacking energy: -132.658 Base-Backbone interact. energy: -0.610 local terms energy: -139.510675 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 16.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -458.514573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.514573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.245213 (E_RNA) where: Base-Base interactions energy: -338.615 where: short stacking energy: -134.810 Base-Backbone interact. energy: -0.742 local terms energy: -127.887659 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 8.731 (S_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: 46 Temperature: 0.900000 Total energy: -611.140206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.140206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.585236 (E_RNA) where: Base-Base interactions energy: -445.471 where: short stacking energy: -175.861 Base-Backbone interact. energy: -0.002 local terms energy: -166.112565 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -598.317650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.317650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.476749 (E_RNA) where: Base-Base interactions energy: -434.273 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.003 local terms energy: -164.199776 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -52.748 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -555.581538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.581538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.822505 (E_RNA) where: Base-Base interactions energy: -414.909 where: short stacking energy: -152.399 Base-Backbone interact. energy: 0.021 local terms energy: -140.934533 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -39.395 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: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -565.038683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.038683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.590745 (E_RNA) where: Base-Base interactions energy: -409.896 where: short stacking energy: -157.025 Base-Backbone interact. energy: 1.017 local terms energy: -156.711743 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -42.387 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: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -535.637969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.637969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.214417 (E_RNA) where: Base-Base interactions energy: -403.883 where: short stacking energy: -151.582 Base-Backbone interact. energy: -0.163 local terms energy: -132.168313 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -514.594797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.594797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.563601 (E_RNA) where: Base-Base interactions energy: -383.055 where: short stacking energy: -138.635 Base-Backbone interact. energy: -0.124 local terms energy: -135.384072 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -509.358957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.358957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.335465 (E_RNA) where: Base-Base interactions energy: -384.765 where: short stacking energy: -138.476 Base-Backbone interact. energy: -0.616 local terms energy: -124.954066 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -463.473615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.473615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.154697 (E_RNA) where: Base-Base interactions energy: -356.297 where: short stacking energy: -133.432 Base-Backbone interact. energy: -0.450 local terms energy: -121.188910 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: 11.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.781 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -458.094068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.094068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.694364 (E_RNA) where: Base-Base interactions energy: -341.846 where: short stacking energy: -128.143 Base-Backbone interact. energy: 0.868 local terms energy: -131.716854 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 14.600 (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: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -467.548466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.548466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.709727 (E_RNA) where: Base-Base interactions energy: -338.351 where: short stacking energy: -127.928 Base-Backbone interact. energy: -0.342 local terms energy: -131.016479 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -609.293519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.293519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.376908 (E_RNA) where: Base-Base interactions energy: -450.459 where: short stacking energy: -177.773 Base-Backbone interact. energy: -0.003 local terms energy: -158.914357 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -603.503405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.503405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.870754 (E_RNA) where: Base-Base interactions energy: -444.625 where: short stacking energy: -172.899 Base-Backbone interact. energy: -0.002 local terms energy: -159.243559 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -556.134222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.134222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.498251 (E_RNA) where: Base-Base interactions energy: -417.065 where: short stacking energy: -158.659 Base-Backbone interact. energy: -0.435 local terms energy: -138.998452 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -41.690 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: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -550.467575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.467575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.721862 (E_RNA) where: Base-Base interactions energy: -417.193 where: short stacking energy: -156.951 Base-Backbone interact. energy: -0.582 local terms energy: -132.946813 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -537.115802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.115802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.921459 (E_RNA) where: Base-Base interactions energy: -401.880 where: short stacking energy: -149.863 Base-Backbone interact. energy: -0.526 local terms energy: -135.515729 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -519.102040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.102040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.484148 (E_RNA) where: Base-Base interactions energy: -383.470 where: short stacking energy: -141.068 Base-Backbone interact. energy: 0.110 local terms energy: -137.124271 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -518.958629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.958629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.841703 (E_RNA) where: Base-Base interactions energy: -385.948 where: short stacking energy: -135.488 Base-Backbone interact. energy: 0.249 local terms energy: -136.184534 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -469.211513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.211513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.320204 (E_RNA) where: Base-Base interactions energy: -350.502 where: short stacking energy: -130.533 Base-Backbone interact. energy: -0.541 local terms energy: -128.276811 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 10.109 (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: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -467.941670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.941670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.569677 (E_RNA) where: Base-Base interactions energy: -346.569 where: short stacking energy: -130.406 Base-Backbone interact. energy: -0.793 local terms energy: -128.207661 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 7.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -490.955359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.955359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.763978 (E_RNA) where: Base-Base interactions energy: -365.658 where: short stacking energy: -126.954 Base-Backbone interact. energy: 1.882 local terms energy: -128.988207 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -608.491567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.491567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.853132 (E_RNA) where: Base-Base interactions energy: -450.920 where: short stacking energy: -176.503 Base-Backbone interact. energy: -0.002 local terms energy: -157.931212 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -608.157577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.157577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.174237 (E_RNA) where: Base-Base interactions energy: -437.663 where: short stacking energy: -170.300 Base-Backbone interact. energy: 0.283 local terms energy: -170.794075 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -51.058 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: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -557.045394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.045394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.634132 (E_RNA) where: Base-Base interactions energy: -404.180 where: short stacking energy: -153.222 Base-Backbone interact. energy: -1.028 local terms energy: -152.426071 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -44.328 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: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -557.372398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.372398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.831602 (E_RNA) where: Base-Base interactions energy: -408.151 where: short stacking energy: -148.850 Base-Backbone interact. energy: -0.847 local terms energy: -148.833450 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -41.619 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: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -545.656914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.656914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.151524 (E_RNA) where: Base-Base interactions energy: -400.140 where: short stacking energy: -149.535 Base-Backbone interact. energy: -0.271 local terms energy: -146.486775 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -512.656495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.656495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.880934 (E_RNA) where: Base-Base interactions energy: -379.115 where: short stacking energy: -137.331 Base-Backbone interact. energy: 3.379 local terms energy: -139.145292 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -525.267653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.267653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.676455 (E_RNA) where: Base-Base interactions energy: -384.700 where: short stacking energy: -141.085 Base-Backbone interact. energy: 3.749 local terms energy: -144.726371 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -469.597186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.597186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.486032 (E_RNA) where: Base-Base interactions energy: -356.167 where: short stacking energy: -138.489 Base-Backbone interact. energy: 2.594 local terms energy: -128.912725 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 12.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -467.793150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.793150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.453668 (E_RNA) where: Base-Base interactions energy: -352.422 where: short stacking energy: -131.049 Base-Backbone interact. energy: 0.587 local terms energy: -124.618082 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 8.661 (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: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -451.513585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.513585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.844008 (E_RNA) where: Base-Base interactions energy: -339.824 where: short stacking energy: -130.854 Base-Backbone interact. energy: 0.870 local terms energy: -115.890526 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -605.004505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.004505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.421404 (E_RNA) where: Base-Base interactions energy: -436.362 where: short stacking energy: -168.120 Base-Backbone interact. energy: -0.158 local terms energy: -168.901835 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -50.163 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: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -604.410167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.410167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.574574 (E_RNA) where: Base-Base interactions energy: -442.484 where: short stacking energy: -172.688 Base-Backbone interact. energy: -0.005 local terms energy: -162.086472 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -48.121 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: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -559.969305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.969305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.776960 (E_RNA) where: Base-Base interactions energy: -408.543 where: short stacking energy: -153.269 Base-Backbone interact. energy: -1.200 local terms energy: -151.034093 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -41.874 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: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -551.703601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.703601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.168101 (E_RNA) where: Base-Base interactions energy: -416.378 where: short stacking energy: -156.926 Base-Backbone interact. energy: 0.025 local terms energy: -135.814587 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -541.484354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.484354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.638684 (E_RNA) where: Base-Base interactions energy: -401.768 where: short stacking energy: -142.234 Base-Backbone interact. energy: -0.453 local terms energy: -139.417175 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -526.585381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.585381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.491652 (E_RNA) where: Base-Base interactions energy: -394.978 where: short stacking energy: -148.569 Base-Backbone interact. energy: 1.241 local terms energy: -133.753727 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -531.621200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.621200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.119519 (E_RNA) where: Base-Base interactions energy: -389.393 where: short stacking energy: -152.991 Base-Backbone interact. energy: 2.947 local terms energy: -145.673896 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -41.591 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: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -464.687030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.687030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.181640 (E_RNA) where: Base-Base interactions energy: -343.148 where: short stacking energy: -131.824 Base-Backbone interact. energy: -1.678 local terms energy: -128.355589 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 8.495 (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: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -456.109505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.109505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.839088 (E_RNA) where: Base-Base interactions energy: -349.773 where: short stacking energy: -139.325 Base-Backbone interact. energy: -0.360 local terms energy: -120.706048 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 14.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -463.608140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.608140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.229770 (E_RNA) where: Base-Base interactions energy: -349.542 where: short stacking energy: -134.503 Base-Backbone interact. energy: -0.669 local terms energy: -118.019421 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -601.528711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.528711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.706076 (E_RNA) where: Base-Base interactions energy: -438.121 where: short stacking energy: -169.893 Base-Backbone interact. energy: -0.249 local terms energy: -163.336632 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -49.416 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: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -594.179327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.179327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.275641 (E_RNA) where: Base-Base interactions energy: -433.184 where: short stacking energy: -163.793 Base-Backbone interact. energy: 0.075 local terms energy: -161.167081 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -554.353896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.353896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.607824 (E_RNA) where: Base-Base interactions energy: -407.567 where: short stacking energy: -151.325 Base-Backbone interact. energy: 1.061 local terms energy: -148.102601 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -41.046 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: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -544.874561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.874561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.371065 (E_RNA) where: Base-Base interactions energy: -409.470 where: short stacking energy: -146.502 Base-Backbone interact. energy: 0.057 local terms energy: -135.958070 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -40.829 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: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -551.076572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.076572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.188720 (E_RNA) where: Base-Base interactions energy: -412.413 where: short stacking energy: -152.948 Base-Backbone interact. energy: -0.454 local terms energy: -138.321381 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -43.953 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: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -535.089612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.089612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.933590 (E_RNA) where: Base-Base interactions energy: -392.525 where: short stacking energy: -143.001 Base-Backbone interact. energy: 0.760 local terms energy: -144.168817 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -42.915 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -478.282380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.282380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.544735 (E_RNA) where: Base-Base interactions energy: -349.644 where: short stacking energy: -128.660 Base-Backbone interact. energy: -0.381 local terms energy: -132.519355 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -513.439015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.439015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.884858 (E_RNA) where: Base-Base interactions energy: -390.329 where: short stacking energy: -141.929 Base-Backbone interact. energy: 1.460 local terms energy: -125.015906 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -39.435 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: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -483.269641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.269641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.800720 (E_RNA) where: Base-Base interactions energy: -363.170 where: short stacking energy: -127.253 Base-Backbone interact. energy: -0.930 local terms energy: -121.700847 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -442.778865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.778865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.804237 (E_RNA) where: Base-Base interactions energy: -341.109 where: short stacking energy: -126.510 Base-Backbone interact. energy: 0.192 local terms energy: -118.887103 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 17.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -611.914241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.914241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.079311 (E_RNA) where: Base-Base interactions energy: -448.432 where: short stacking energy: -176.349 Base-Backbone interact. energy: -0.008 local terms energy: -163.639120 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -604.635957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.635957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.753599 (E_RNA) where: Base-Base interactions energy: -442.782 where: short stacking energy: -170.539 Base-Backbone interact. energy: -0.003 local terms energy: -161.968633 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -560.358134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.358134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.609143 (E_RNA) where: Base-Base interactions energy: -413.415 where: short stacking energy: -157.367 Base-Backbone interact. energy: 3.055 local terms energy: -150.249176 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -44.054 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: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -551.367176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.367176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.663489 (E_RNA) where: Base-Base interactions energy: -407.188 where: short stacking energy: -154.109 Base-Backbone interact. energy: 1.339 local terms energy: -145.814274 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -568.940980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.940980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.133004 (E_RNA) where: Base-Base interactions energy: -419.768 where: short stacking energy: -155.960 Base-Backbone interact. energy: -0.498 local terms energy: -148.866328 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -536.996876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.996876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.493721 (E_RNA) where: Base-Base interactions energy: -389.076 where: short stacking energy: -143.031 Base-Backbone interact. energy: -0.680 local terms energy: -147.737791 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -42.095 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: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -487.856569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.856569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.819011 (E_RNA) where: Base-Base interactions energy: -352.240 where: short stacking energy: -129.985 Base-Backbone interact. energy: -0.743 local terms energy: -143.890116 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 8.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -502.973806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.973806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.570046 (E_RNA) where: Base-Base interactions energy: -368.402 where: short stacking energy: -133.771 Base-Backbone interact. energy: -0.244 local terms energy: -135.923404 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -466.629623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.629623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.628667 (E_RNA) where: Base-Base interactions energy: -353.576 where: short stacking energy: -125.796 Base-Backbone interact. energy: -0.510 local terms energy: -113.542654 where: bonds (distance) C4'-P energy: -6.266 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -446.571816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.571816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.636968 (E_RNA) where: Base-Base interactions energy: -334.878 where: short stacking energy: -128.228 Base-Backbone interact. energy: -0.929 local terms energy: -128.829555 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -33.319 Dist. restrs. and SS energy: 18.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -606.781699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.781699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.963205 (E_RNA) where: Base-Base interactions energy: -440.384 where: short stacking energy: -174.002 Base-Backbone interact. energy: -0.037 local terms energy: -166.543014 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -596.461803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.461803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.593423 (E_RNA) where: Base-Base interactions energy: -435.350 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.156 local terms energy: -161.087065 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -552.511912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.511912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.596725 (E_RNA) where: Base-Base interactions energy: -404.659 where: short stacking energy: -145.440 Base-Backbone interact. energy: 1.134 local terms energy: -149.071847 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -41.193 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: 52 Temperature: 1.050000 Total energy: -555.036589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.036589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.203692 (E_RNA) where: Base-Base interactions energy: -415.512 where: short stacking energy: -147.742 Base-Backbone interact. energy: -0.273 local terms energy: -139.419100 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -563.475983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.475983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.775349 (E_RNA) where: Base-Base interactions energy: -414.460 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.415 local terms energy: -148.899522 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -43.458 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: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -537.291793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.291793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.369867 (E_RNA) where: Base-Base interactions energy: -395.544 where: short stacking energy: -156.672 Base-Backbone interact. energy: 2.966 local terms energy: -145.792275 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -41.025 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: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -497.348620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.348620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.791861 (E_RNA) where: Base-Base interactions energy: -364.672 where: short stacking energy: -136.889 Base-Backbone interact. energy: -0.691 local terms energy: -134.428367 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -466.318478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.318478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.430755 (E_RNA) where: Base-Base interactions energy: -341.904 where: short stacking energy: -134.348 Base-Backbone interact. energy: 0.626 local terms energy: -134.152134 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 9.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -457.042970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.042970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.140270 (E_RNA) where: Base-Base interactions energy: -348.887 where: short stacking energy: -131.009 Base-Backbone interact. energy: 0.184 local terms energy: -125.437172 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 17.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -478.731223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.731223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.210434 (E_RNA) where: Base-Base interactions energy: -347.685 where: short stacking energy: -126.787 Base-Backbone interact. energy: 4.862 local terms energy: -138.387815 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -609.525550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.525550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.735203 (E_RNA) where: Base-Base interactions energy: -446.920 where: short stacking energy: -174.500 Base-Backbone interact. energy: -0.017 local terms energy: -162.798317 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -603.073198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.073198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.254991 (E_RNA) where: Base-Base interactions energy: -437.734 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.000 local terms energy: -165.521219 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -51.799 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: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -557.200109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.200109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.481381 (E_RNA) where: Base-Base interactions energy: -406.692 where: short stacking energy: -148.580 Base-Backbone interact. energy: 4.995 local terms energy: -155.784014 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -567.688216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.688216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.016197 (E_RNA) where: Base-Base interactions energy: -419.794 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.404 local terms energy: -147.818140 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -548.892361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.892361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.187084 (E_RNA) where: Base-Base interactions energy: -416.448 where: short stacking energy: -157.861 Base-Backbone interact. energy: -0.946 local terms energy: -131.792754 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -534.834061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.834061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.844751 (E_RNA) where: Base-Base interactions energy: -396.056 where: short stacking energy: -152.373 Base-Backbone interact. energy: 0.217 local terms energy: -140.005503 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -495.389810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.389810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.042444 (E_RNA) where: Base-Base interactions energy: -377.439 where: short stacking energy: -138.815 Base-Backbone interact. energy: 1.411 local terms energy: -120.014498 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -35.873 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: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -469.635683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.635683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.158917 (E_RNA) where: Base-Base interactions energy: -338.568 where: short stacking energy: -137.571 Base-Backbone interact. energy: -0.784 local terms energy: -137.807531 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 7.523 (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: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -448.337871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.337871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.572300 (E_RNA) where: Base-Base interactions energy: -343.506 where: short stacking energy: -123.054 Base-Backbone interact. energy: -0.764 local terms energy: -117.302169 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 13.234 (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: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -477.219032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.219032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.076298 (E_RNA) where: Base-Base interactions energy: -363.628 where: short stacking energy: -140.458 Base-Backbone interact. energy: 1.321 local terms energy: -119.769593 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 4.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -606.576743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.576743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.979958 (E_RNA) where: Base-Base interactions energy: -434.820 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.004 local terms energy: -172.155584 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -604.111024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.111024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.338642 (E_RNA) where: Base-Base interactions energy: -431.437 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.002 local terms energy: -172.899623 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -53.656 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: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -573.558997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.558997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.803420 (E_RNA) where: Base-Base interactions energy: -412.926 where: short stacking energy: -151.952 Base-Backbone interact. energy: -0.334 local terms energy: -160.543230 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -551.359011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.359011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.740690 (E_RNA) where: Base-Base interactions energy: -405.493 where: short stacking energy: -153.046 Base-Backbone interact. energy: 2.990 local terms energy: -149.237395 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -42.150 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: 54 Temperature: 1.100000 Total energy: -538.618429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.618429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.018929 (E_RNA) where: Base-Base interactions energy: -405.144 where: short stacking energy: -155.172 Base-Backbone interact. energy: -0.172 local terms energy: -133.702282 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -542.181019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.181019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.582639 (E_RNA) where: Base-Base interactions energy: -403.605 where: short stacking energy: -145.466 Base-Backbone interact. energy: -0.170 local terms energy: -138.808287 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -40.508 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: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -513.397049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.397049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.934023 (E_RNA) where: Base-Base interactions energy: -382.899 where: short stacking energy: -135.335 Base-Backbone interact. energy: -0.141 local terms energy: -130.893296 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -36.344 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: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -460.545207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.545207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.785351 (E_RNA) where: Base-Base interactions energy: -351.165 where: short stacking energy: -136.527 Base-Backbone interact. energy: -0.442 local terms energy: -116.653450 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 7.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -472.991385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.991385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.271361 (E_RNA) where: Base-Base interactions energy: -350.198 where: short stacking energy: -134.801 Base-Backbone interact. energy: 0.051 local terms energy: -125.124105 where: bonds (distance) C4'-P energy: -11.728 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -436.224504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.224504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.445184 (E_RNA) where: Base-Base interactions energy: -328.801 where: short stacking energy: -125.816 Base-Backbone interact. energy: 0.894 local terms energy: -120.538236 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -33.155 Dist. restrs. and SS energy: 12.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -604.831963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.831963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.122944 (E_RNA) where: Base-Base interactions energy: -441.109 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.001 local terms energy: -164.013637 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -609.315946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.315946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.499530 (E_RNA) where: Base-Base interactions energy: -440.836 where: short stacking energy: -170.063 Base-Backbone interact. energy: -0.041 local terms energy: -168.621642 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -51.131 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: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -573.222019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.222019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.305028 (E_RNA) where: Base-Base interactions energy: -421.105 where: short stacking energy: -156.572 Base-Backbone interact. energy: -0.718 local terms energy: -151.482295 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -45.547 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: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -563.446354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.446354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.666791 (E_RNA) where: Base-Base interactions energy: -420.797 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.298 local terms energy: -142.571887 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -547.468342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.468342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.910079 (E_RNA) where: Base-Base interactions energy: -396.855 where: short stacking energy: -146.329 Base-Backbone interact. energy: 0.282 local terms energy: -151.337304 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -40.002 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: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -535.097567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.097567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.807199 (E_RNA) where: Base-Base interactions energy: -393.510 where: short stacking energy: -152.961 Base-Backbone interact. energy: 0.632 local terms energy: -142.928730 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -529.663547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.663547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.524950 (E_RNA) where: Base-Base interactions energy: -399.277 where: short stacking energy: -146.767 Base-Backbone interact. energy: 0.970 local terms energy: -132.217589 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -40.672 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: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -493.677037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.677037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.897256 (E_RNA) where: Base-Base interactions energy: -368.262 where: short stacking energy: -142.031 Base-Backbone interact. energy: -0.032 local terms energy: -128.604146 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 3.220 (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: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -459.798281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.798281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.015406 (E_RNA) where: Base-Base interactions energy: -342.819 where: short stacking energy: -121.573 Base-Backbone interact. energy: -0.964 local terms energy: -122.903974 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 6.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -443.573104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.573104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.084489 (E_RNA) where: Base-Base interactions energy: -330.702 where: short stacking energy: -125.857 Base-Backbone interact. energy: -0.112 local terms energy: -124.270370 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 11.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -610.362452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.362452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.449844 (E_RNA) where: Base-Base interactions energy: -436.932 where: short stacking energy: -172.869 Base-Backbone interact. energy: -0.247 local terms energy: -173.270997 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -597.903121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.903121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.268836 (E_RNA) where: Base-Base interactions energy: -441.229 where: short stacking energy: -170.965 Base-Backbone interact. energy: -0.001 local terms energy: -157.039088 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -573.166253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.166253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.270010 (E_RNA) where: Base-Base interactions energy: -421.806 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.401 local terms energy: -151.063095 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -47.351 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: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -558.284993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.284993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.686359 (E_RNA) where: Base-Base interactions energy: -413.987 where: short stacking energy: -157.480 Base-Backbone interact. energy: 0.290 local terms energy: -144.988587 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -534.416144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.416144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.742101 (E_RNA) where: Base-Base interactions energy: -395.630 where: short stacking energy: -145.713 Base-Backbone interact. energy: 2.972 local terms energy: -142.084171 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -531.644165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.644165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.456955 (E_RNA) where: Base-Base interactions energy: -391.048 where: short stacking energy: -145.758 Base-Backbone interact. energy: 0.355 local terms energy: -141.763950 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -41.158 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: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -540.460208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.460208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.974841 (E_RNA) where: Base-Base interactions energy: -405.462 where: short stacking energy: -151.877 Base-Backbone interact. energy: -0.292 local terms energy: -135.220734 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -476.538382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.538382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.666359 (E_RNA) where: Base-Base interactions energy: -350.916 where: short stacking energy: -136.434 Base-Backbone interact. energy: 3.085 local terms energy: -131.834851 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -468.528240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.528240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.320907 (E_RNA) where: Base-Base interactions energy: -350.523 where: short stacking energy: -130.439 Base-Backbone interact. energy: -0.570 local terms energy: -126.227459 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 8.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -451.857084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.857084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.521829 (E_RNA) where: Base-Base interactions energy: -335.618 where: short stacking energy: -134.250 Base-Backbone interact. energy: -1.224 local terms energy: -126.679334 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 11.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -618.663475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.663475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.146553 (E_RNA) where: Base-Base interactions energy: -444.915 where: short stacking energy: -171.305 Base-Backbone interact. energy: -0.001 local terms energy: -174.230857 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -51.737 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: 57 Temperature: 0.950000 Total energy: -605.395717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.395717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.565052 (E_RNA) where: Base-Base interactions energy: -439.864 where: short stacking energy: -175.762 Base-Backbone interact. energy: -0.000 local terms energy: -165.700518 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -49.541 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: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -567.809967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.809967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.003184 (E_RNA) where: Base-Base interactions energy: -410.908 where: short stacking energy: -153.594 Base-Backbone interact. energy: -0.279 local terms energy: -156.815954 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -45.823 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: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -552.579276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.579276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.239076 (E_RNA) where: Base-Base interactions energy: -410.518 where: short stacking energy: -155.695 Base-Backbone interact. energy: 2.025 local terms energy: -145.261731 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -42.867 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -536.721196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.721196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.958467 (E_RNA) where: Base-Base interactions energy: -388.081 where: short stacking energy: -139.389 Base-Backbone interact. energy: 0.994 local terms energy: -149.871875 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -540.573504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.573504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.048067 (E_RNA) where: Base-Base interactions energy: -392.671 where: short stacking energy: -151.188 Base-Backbone interact. energy: -0.650 local terms energy: -147.727235 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -530.579741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.579741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.092435 (E_RNA) where: Base-Base interactions energy: -405.307 where: short stacking energy: -151.469 Base-Backbone interact. energy: 2.156 local terms energy: -127.940670 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -39.271 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: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -478.565362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.565362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.292101 (E_RNA) where: Base-Base interactions energy: -360.884 where: short stacking energy: -133.865 Base-Backbone interact. energy: -1.314 local terms energy: -120.093783 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 3.727 (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: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -461.297412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.297412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.407546 (E_RNA) where: Base-Base interactions energy: -338.325 where: short stacking energy: -117.828 Base-Backbone interact. energy: 0.080 local terms energy: -125.163150 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -34.368 Dist. restrs. and SS energy: 2.110 (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: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -456.675339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.675339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.222116 (E_RNA) where: Base-Base interactions energy: -347.871 where: short stacking energy: -135.133 Base-Backbone interact. energy: -0.360 local terms energy: -120.990445 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: 12.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -611.138118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.138118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.281751 (E_RNA) where: Base-Base interactions energy: -448.318 where: short stacking energy: -176.078 Base-Backbone interact. energy: -0.000 local terms energy: -162.963214 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -604.948486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.948486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.108585 (E_RNA) where: Base-Base interactions energy: -444.420 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.002 local terms energy: -160.685885 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -48.953 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: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -561.400505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.400505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.656273 (E_RNA) where: Base-Base interactions energy: -417.763 where: short stacking energy: -158.752 Base-Backbone interact. energy: 0.212 local terms energy: -144.104978 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -572.842844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.842844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.882679 (E_RNA) where: Base-Base interactions energy: -417.062 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.213 local terms energy: -155.607991 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -46.072 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: 58 Temperature: 1.100000 Total energy: -534.341020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.341020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.770357 (E_RNA) where: Base-Base interactions energy: -395.422 where: short stacking energy: -153.854 Base-Backbone interact. energy: -0.018 local terms energy: -139.330229 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -521.044265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.044265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.393861 (E_RNA) where: Base-Base interactions energy: -392.149 where: short stacking energy: -144.688 Base-Backbone interact. energy: 0.404 local terms energy: -130.648816 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -11.520 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -542.121677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.121677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.454035 (E_RNA) where: Base-Base interactions energy: -405.797 where: short stacking energy: -151.910 Base-Backbone interact. energy: 2.743 local terms energy: -139.399515 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -478.256821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.256821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.163710 (E_RNA) where: Base-Base interactions energy: -350.232 where: short stacking energy: -133.201 Base-Backbone interact. energy: -0.612 local terms energy: -135.368638 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 7.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -456.368605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.368605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.366213 (E_RNA) where: Base-Base interactions energy: -343.634 where: short stacking energy: -125.261 Base-Backbone interact. energy: 3.052 local terms energy: -127.783620 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 11.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -451.700535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.700535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.256978 (E_RNA) where: Base-Base interactions energy: -335.503 where: short stacking energy: -131.166 Base-Backbone interact. energy: -0.167 local terms energy: -118.587594 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 2.556 (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: 59 Temperature: 0.900000 Total energy: -610.365721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.365721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.503734 (E_RNA) where: Base-Base interactions energy: -438.732 where: short stacking energy: -171.681 Base-Backbone interact. energy: -0.282 local terms energy: -171.489954 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -51.572 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: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -607.788436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.788436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.084474 (E_RNA) where: Base-Base interactions energy: -448.814 where: short stacking energy: -175.785 Base-Backbone interact. energy: -0.003 local terms energy: -159.267450 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -50.539 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: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -562.116641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.116641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.365594 (E_RNA) where: Base-Base interactions energy: -406.154 where: short stacking energy: -154.905 Base-Backbone interact. energy: 0.994 local terms energy: -157.205681 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -574.475483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.475483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.054446 (E_RNA) where: Base-Base interactions energy: -426.189 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.223 local terms energy: -148.641601 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -540.478839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.478839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.650391 (E_RNA) where: Base-Base interactions energy: -403.121 where: short stacking energy: -147.756 Base-Backbone interact. energy: 0.706 local terms energy: -138.234719 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -39.888 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: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -541.668392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.668392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.642291 (E_RNA) where: Base-Base interactions energy: -401.481 where: short stacking energy: -152.711 Base-Backbone interact. energy: -2.186 local terms energy: -138.974669 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -522.927245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.927245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.351861 (E_RNA) where: Base-Base interactions energy: -396.365 where: short stacking energy: -144.452 Base-Backbone interact. energy: -1.003 local terms energy: -126.984219 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -487.520548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.520548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.558388 (E_RNA) where: Base-Base interactions energy: -363.504 where: short stacking energy: -134.584 Base-Backbone interact. energy: -0.006 local terms energy: -127.048227 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -465.860214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.860214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.939122 (E_RNA) where: Base-Base interactions energy: -347.112 where: short stacking energy: -126.434 Base-Backbone interact. energy: -0.290 local terms energy: -130.536538 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 12.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -455.079691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.079691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.502435 (E_RNA) where: Base-Base interactions energy: -327.072 where: short stacking energy: -119.197 Base-Backbone interact. energy: -0.033 local terms energy: -129.397033 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -615.251332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.251332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.484411 (E_RNA) where: Base-Base interactions energy: -447.027 where: short stacking energy: -173.072 Base-Backbone interact. energy: -0.000 local terms energy: -168.457389 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -607.608934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.608934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.846496 (E_RNA) where: Base-Base interactions energy: -436.480 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.001 local terms energy: -171.365915 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -578.697102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.697102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.862771 (E_RNA) where: Base-Base interactions energy: -414.990 where: short stacking energy: -156.854 Base-Backbone interact. energy: -0.165 local terms energy: -163.707950 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -45.406 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: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -542.025563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.025563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.178342 (E_RNA) where: Base-Base interactions energy: -392.560 where: short stacking energy: -145.596 Base-Backbone interact. energy: -0.024 local terms energy: -150.594342 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 1.153 (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: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -536.102108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.102108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.587041 (E_RNA) where: Base-Base interactions energy: -399.538 where: short stacking energy: -146.306 Base-Backbone interact. energy: 1.571 local terms energy: -142.619811 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -541.106009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.106009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.911739 (E_RNA) where: Base-Base interactions energy: -400.498 where: short stacking energy: -150.578 Base-Backbone interact. energy: -0.013 local terms energy: -141.399953 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -517.408896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.408896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.118727 (E_RNA) where: Base-Base interactions energy: -380.693 where: short stacking energy: -146.150 Base-Backbone interact. energy: -0.171 local terms energy: -137.255076 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -493.289685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.289685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.182995 (E_RNA) where: Base-Base interactions energy: -351.489 where: short stacking energy: -131.794 Base-Backbone interact. energy: -0.616 local terms energy: -145.077998 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -464.472101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.472101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.974120 (E_RNA) where: Base-Base interactions energy: -344.913 where: short stacking energy: -132.083 Base-Backbone interact. energy: 0.444 local terms energy: -131.504887 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 11.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -456.741173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.741173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.578571 (E_RNA) where: Base-Base interactions energy: -334.788 where: short stacking energy: -131.342 Base-Backbone interact. energy: -0.511 local terms energy: -124.279181 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -607.019823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.019823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.288617 (E_RNA) where: Base-Base interactions energy: -444.553 where: short stacking energy: -174.436 Base-Backbone interact. energy: -0.001 local terms energy: -162.734810 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -580.751849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.751849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.068117 (E_RNA) where: Base-Base interactions energy: -429.501 where: short stacking energy: -164.073 Base-Backbone interact. energy: -0.322 local terms energy: -151.244742 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -588.911967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.911967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.089623 (E_RNA) where: Base-Base interactions energy: -431.140 where: short stacking energy: -161.852 Base-Backbone interact. energy: -0.042 local terms energy: -158.078834 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -550.092478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.092478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.235111 (E_RNA) where: Base-Base interactions energy: -405.488 where: short stacking energy: -147.750 Base-Backbone interact. energy: 0.760 local terms energy: -145.507121 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -40.706 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: 61 Temperature: 1.100000 Total energy: -545.452975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.452975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.767634 (E_RNA) where: Base-Base interactions energy: -405.171 where: short stacking energy: -155.735 Base-Backbone interact. energy: 1.799 local terms energy: -142.395767 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -41.451 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: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -523.162262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.162262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.750564 (E_RNA) where: Base-Base interactions energy: -395.526 where: short stacking energy: -151.367 Base-Backbone interact. energy: -0.470 local terms energy: -127.754708 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -541.222167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.222167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.732039 (E_RNA) where: Base-Base interactions energy: -399.855 where: short stacking energy: -149.165 Base-Backbone interact. energy: 2.125 local terms energy: -144.002072 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -42.563 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -462.926201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.926201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.268570 (E_RNA) where: Base-Base interactions energy: -349.736 where: short stacking energy: -134.052 Base-Backbone interact. energy: 0.165 local terms energy: -126.697081 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 13.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -491.365521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.365521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.105791 (E_RNA) where: Base-Base interactions energy: -377.753 where: short stacking energy: -143.777 Base-Backbone interact. energy: -0.431 local terms energy: -115.921332 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -451.504719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.504719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.748112 (E_RNA) where: Base-Base interactions energy: -323.710 where: short stacking energy: -123.703 Base-Backbone interact. energy: -0.396 local terms energy: -131.641875 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -608.727036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.727036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.999535 (E_RNA) where: Base-Base interactions energy: -441.417 where: short stacking energy: -168.116 Base-Backbone interact. energy: -0.000 local terms energy: -167.581773 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -590.268436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.268436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.393923 (E_RNA) where: Base-Base interactions energy: -429.067 where: short stacking energy: -161.392 Base-Backbone interact. energy: -1.135 local terms energy: -160.191724 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -593.335203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.335203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.786660 (E_RNA) where: Base-Base interactions energy: -428.195 where: short stacking energy: -173.058 Base-Backbone interact. energy: -0.030 local terms energy: -165.561932 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -49.901 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: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -551.878867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.878867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.268897 (E_RNA) where: Base-Base interactions energy: -408.540 where: short stacking energy: -150.802 Base-Backbone interact. energy: -0.283 local terms energy: -143.445042 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -39.071 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: 62 Temperature: 1.100000 Total energy: -538.855219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.855219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.558038 (E_RNA) where: Base-Base interactions energy: -394.175 where: short stacking energy: -147.030 Base-Backbone interact. energy: 2.423 local terms energy: -147.806022 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -40.331 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: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -540.274462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.274462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.113823 (E_RNA) where: Base-Base interactions energy: -399.568 where: short stacking energy: -152.846 Base-Backbone interact. energy: -0.554 local terms energy: -140.991720 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -537.067436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.067436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.307371 (E_RNA) where: Base-Base interactions energy: -399.871 where: short stacking energy: -148.060 Base-Backbone interact. energy: -0.061 local terms energy: -137.376060 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -470.093868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.093868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.502476 (E_RNA) where: Base-Base interactions energy: -341.463 where: short stacking energy: -120.759 Base-Backbone interact. energy: -0.321 local terms energy: -139.718518 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -33.920 Dist. restrs. and SS energy: 11.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -487.157637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.157637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.875807 (E_RNA) where: Base-Base interactions energy: -369.622 where: short stacking energy: -130.107 Base-Backbone interact. energy: 2.879 local terms energy: -125.132935 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 4.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -442.211618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.211618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.968332 (E_RNA) where: Base-Base interactions energy: -336.963 where: short stacking energy: -122.509 Base-Backbone interact. energy: 0.419 local terms energy: -110.423631 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -607.842658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.842658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.100485 (E_RNA) where: Base-Base interactions energy: -441.945 where: short stacking energy: -174.358 Base-Backbone interact. energy: -0.006 local terms energy: -166.149460 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -610.984856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.984856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.145255 (E_RNA) where: Base-Base interactions energy: -445.456 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.001 local terms energy: -165.688497 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -48.131 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: 63 Temperature: 1.000000 Total energy: -577.666551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.666551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.858746 (E_RNA) where: Base-Base interactions energy: -429.239 where: short stacking energy: -162.514 Base-Backbone interact. energy: -0.425 local terms energy: -148.194102 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -45.045 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: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -545.354639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.354639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.498072 (E_RNA) where: Base-Base interactions energy: -416.932 where: short stacking energy: -155.566 Base-Backbone interact. energy: 0.294 local terms energy: -128.860413 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -37.776 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: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -534.049656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.049656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.672961 (E_RNA) where: Base-Base interactions energy: -398.463 where: short stacking energy: -153.904 Base-Backbone interact. energy: -0.000 local terms energy: -136.209500 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -539.919506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.919506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.434744 (E_RNA) where: Base-Base interactions energy: -402.543 where: short stacking energy: -152.538 Base-Backbone interact. energy: -0.630 local terms energy: -137.261929 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -523.317435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.317435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.121606 (E_RNA) where: Base-Base interactions energy: -387.773 where: short stacking energy: -145.982 Base-Backbone interact. energy: 0.831 local terms energy: -137.180359 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -491.522636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.522636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.423986 (E_RNA) where: Base-Base interactions energy: -359.649 where: short stacking energy: -134.149 Base-Backbone interact. energy: 1.308 local terms energy: -137.082871 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 3.901 (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: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -457.028605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.028605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.928071 (E_RNA) where: Base-Base interactions energy: -351.256 where: short stacking energy: -137.356 Base-Backbone interact. energy: -0.849 local terms energy: -117.822623 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 12.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -409.370539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.370539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.201908 (E_RNA) where: Base-Base interactions energy: -322.685 where: short stacking energy: -116.740 Base-Backbone interact. energy: 1.006 local terms energy: -94.523513 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 6.831 (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: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -606.901339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.901339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.364648 (E_RNA) where: Base-Base interactions energy: -442.481 where: short stacking energy: -174.609 Base-Backbone interact. energy: -0.128 local terms energy: -164.755560 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -608.799807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.799807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.243926 (E_RNA) where: Base-Base interactions energy: -442.251 where: short stacking energy: -174.209 Base-Backbone interact. energy: -0.001 local terms energy: -166.992592 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -51.110 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: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -554.059784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.059784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.323677 (E_RNA) where: Base-Base interactions energy: -411.073 where: short stacking energy: -151.879 Base-Backbone interact. energy: -0.997 local terms energy: -142.254042 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -575.157972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.157972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.255721 (E_RNA) where: Base-Base interactions energy: -418.984 where: short stacking energy: -153.406 Base-Backbone interact. energy: -0.265 local terms energy: -156.006675 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -543.880502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.880502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.397693 (E_RNA) where: Base-Base interactions energy: -401.633 where: short stacking energy: -148.681 Base-Backbone interact. energy: -0.036 local terms energy: -142.729234 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -41.461 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: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -538.384518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.384518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.989563 (E_RNA) where: Base-Base interactions energy: -395.956 where: short stacking energy: -143.097 Base-Backbone interact. energy: 0.879 local terms energy: -143.912424 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -522.664424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.664424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.209367 (E_RNA) where: Base-Base interactions energy: -385.587 where: short stacking energy: -145.279 Base-Backbone interact. energy: 0.522 local terms energy: -142.726297 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.582 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -501.850504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.850504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.423192 (E_RNA) where: Base-Base interactions energy: -380.952 where: short stacking energy: -137.134 Base-Backbone interact. energy: -0.209 local terms energy: -121.262033 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -40.794 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: 64 Temperature: 1.300000 Total energy: -462.257367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.257367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.896320 (E_RNA) where: Base-Base interactions energy: -343.369 where: short stacking energy: -134.996 Base-Backbone interact. energy: 0.572 local terms energy: -128.099672 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 8.639 (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: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -437.111074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.111074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.283855 (E_RNA) where: Base-Base interactions energy: -323.078 where: short stacking energy: -116.786 Base-Backbone interact. energy: 0.257 local terms energy: -116.463172 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -607.195272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.195272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.954708 (E_RNA) where: Base-Base interactions energy: -443.625 where: short stacking energy: -172.545 Base-Backbone interact. energy: -0.002 local terms energy: -164.328279 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -51.967 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: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -597.113193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.113193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.672646 (E_RNA) where: Base-Base interactions energy: -435.896 where: short stacking energy: -169.271 Base-Backbone interact. energy: 0.625 local terms energy: -162.401629 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -553.134941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.134941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.311911 (E_RNA) where: Base-Base interactions energy: -406.571 where: short stacking energy: -152.426 Base-Backbone interact. energy: 0.721 local terms energy: -147.462576 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -571.686430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.686430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.928104 (E_RNA) where: Base-Base interactions energy: -410.878 where: short stacking energy: -148.180 Base-Backbone interact. energy: -0.287 local terms energy: -160.763647 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -45.824 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: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -539.571704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.571704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.266072 (E_RNA) where: Base-Base interactions energy: -393.955 where: short stacking energy: -146.616 Base-Backbone interact. energy: 0.270 local terms energy: -146.581367 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -521.274774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.274774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.678001 (E_RNA) where: Base-Base interactions energy: -388.387 where: short stacking energy: -144.079 Base-Backbone interact. energy: -1.255 local terms energy: -132.036371 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -497.665828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.665828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.618665 (E_RNA) where: Base-Base interactions energy: -366.420 where: short stacking energy: -131.731 Base-Backbone interact. energy: -0.026 local terms energy: -134.962846 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -486.118262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.118262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.746243 (E_RNA) where: Base-Base interactions energy: -357.497 where: short stacking energy: -131.649 Base-Backbone interact. energy: -0.236 local terms energy: -131.013690 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -465.931908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.931908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.801187 (E_RNA) where: Base-Base interactions energy: -357.594 where: short stacking energy: -141.450 Base-Backbone interact. energy: 0.013 local terms energy: -120.220315 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 11.869 (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: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -437.467302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.467302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.089200 (E_RNA) where: Base-Base interactions energy: -317.314 where: short stacking energy: -123.776 Base-Backbone interact. energy: -0.977 local terms energy: -125.798110 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -601.022938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.022938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.161478 (E_RNA) where: Base-Base interactions energy: -440.088 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.042 local terms energy: -161.031480 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -47.741 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: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -602.914580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.914580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.167498 (E_RNA) where: Base-Base interactions energy: -444.472 where: short stacking energy: -172.466 Base-Backbone interact. energy: -0.004 local terms energy: -158.691308 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -49.540 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: 66 Temperature: 1.000000 Total energy: -549.553203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.553203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.292494 (E_RNA) where: Base-Base interactions energy: -410.651 where: short stacking energy: -153.017 Base-Backbone interact. energy: 1.141 local terms energy: -140.783095 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -38.902 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: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -566.367964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.367964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.295766 (E_RNA) where: Base-Base interactions energy: -410.748 where: short stacking energy: -157.585 Base-Backbone interact. energy: -0.236 local terms energy: -156.311922 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -541.744281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.744281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.023738 (E_RNA) where: Base-Base interactions energy: -403.072 where: short stacking energy: -150.240 Base-Backbone interact. energy: 0.692 local terms energy: -139.644198 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -527.518877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.518877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.976920 (E_RNA) where: Base-Base interactions energy: -388.705 where: short stacking energy: -141.638 Base-Backbone interact. energy: -0.642 local terms energy: -138.630091 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -503.703262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.703262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.790122 (E_RNA) where: Base-Base interactions energy: -372.303 where: short stacking energy: -140.299 Base-Backbone interact. energy: -0.357 local terms energy: -136.130287 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 5.087 (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: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -480.908335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.908335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.554592 (E_RNA) where: Base-Base interactions energy: -363.861 where: short stacking energy: -139.569 Base-Backbone interact. energy: -0.005 local terms energy: -122.844322 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.155 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -430.610507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.610507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.136838 (E_RNA) where: Base-Base interactions energy: -323.333 where: short stacking energy: -119.062 Base-Backbone interact. energy: -0.006 local terms energy: -118.797760 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: 11.526 (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: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -451.247936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.247936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.040631 (E_RNA) where: Base-Base interactions energy: -336.803 where: short stacking energy: -129.965 Base-Backbone interact. energy: 0.452 local terms energy: -126.689674 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 11.793 (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: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -604.553879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.553879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.757046 (E_RNA) where: Base-Base interactions energy: -435.993 where: short stacking energy: -170.547 Base-Backbone interact. energy: -0.003 local terms energy: -168.761800 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -52.451 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: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -602.171140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.171140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.198255 (E_RNA) where: Base-Base interactions energy: -439.849 where: short stacking energy: -166.159 Base-Backbone interact. energy: -0.001 local terms energy: -162.348690 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -570.186052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.186052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.599417 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.150 local terms energy: -154.177844 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -575.629402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.629402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.150114 (E_RNA) where: Base-Base interactions energy: -425.465 where: short stacking energy: -162.075 Base-Backbone interact. energy: -0.346 local terms energy: -150.796973 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -542.769368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.769368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.215251 (E_RNA) where: Base-Base interactions energy: -411.315 where: short stacking energy: -151.931 Base-Backbone interact. energy: -0.115 local terms energy: -131.784506 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -503.181452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.181452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.729744 (E_RNA) where: Base-Base interactions energy: -374.409 where: short stacking energy: -140.636 Base-Backbone interact. energy: -0.413 local terms energy: -132.907784 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -532.455006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.455006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.958511 (E_RNA) where: Base-Base interactions energy: -379.727 where: short stacking energy: -142.342 Base-Backbone interact. energy: 0.003 local terms energy: -155.234343 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -492.544590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.544590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.410091 (E_RNA) where: Base-Base interactions energy: -372.771 where: short stacking energy: -146.806 Base-Backbone interact. energy: 0.270 local terms energy: -121.908501 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 1.866 (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: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -412.501321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.501321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.616216 (E_RNA) where: Base-Base interactions energy: -294.688 where: short stacking energy: -119.902 Base-Backbone interact. energy: 4.110 local terms energy: -129.038288 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: 7.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -457.145586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.145586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.315460 (E_RNA) where: Base-Base interactions energy: -343.160 where: short stacking energy: -132.330 Base-Backbone interact. energy: -1.661 local terms energy: -128.493909 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 16.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -616.782883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.782883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.828501 (E_RNA) where: Base-Base interactions energy: -454.360 where: short stacking energy: -177.581 Base-Backbone interact. energy: -0.002 local terms energy: -162.466648 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -52.089 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: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -599.802973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.802973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.889040 (E_RNA) where: Base-Base interactions energy: -443.697 where: short stacking energy: -169.788 Base-Backbone interact. energy: -0.002 local terms energy: -156.189391 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -48.656 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: 68 Temperature: 1.000000 Total energy: -573.762631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.762631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.854018 (E_RNA) where: Base-Base interactions energy: -423.662 where: short stacking energy: -159.343 Base-Backbone interact. energy: 0.224 local terms energy: -150.416462 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -546.009254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.009254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.953677 (E_RNA) where: Base-Base interactions energy: -398.766 where: short stacking energy: -150.930 Base-Backbone interact. energy: -0.810 local terms energy: -147.377657 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -37.814 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: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -532.469039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.469039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.578975 (E_RNA) where: Base-Base interactions energy: -403.448 where: short stacking energy: -149.181 Base-Backbone interact. energy: 0.332 local terms energy: -129.462189 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -516.337937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.337937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.161392 (E_RNA) where: Base-Base interactions energy: -380.495 where: short stacking energy: -139.995 Base-Backbone interact. energy: -0.415 local terms energy: -137.251400 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -520.865612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.865612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.446187 (E_RNA) where: Base-Base interactions energy: -385.700 where: short stacking energy: -142.724 Base-Backbone interact. energy: -0.552 local terms energy: -135.194020 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -36.781 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: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -500.805329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.805329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.484682 (E_RNA) where: Base-Base interactions energy: -368.499 where: short stacking energy: -142.820 Base-Backbone interact. energy: 2.042 local terms energy: -136.027859 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -39.465 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: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -463.800699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.800699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.642698 (E_RNA) where: Base-Base interactions energy: -354.348 where: short stacking energy: -134.980 Base-Backbone interact. energy: -0.131 local terms energy: -123.164002 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 13.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -412.681568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.681568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.347455 (E_RNA) where: Base-Base interactions energy: -297.861 where: short stacking energy: -111.183 Base-Backbone interact. energy: -0.370 local terms energy: -122.116143 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: 7.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -606.742129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.742129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.892811 (E_RNA) where: Base-Base interactions energy: -438.031 where: short stacking energy: -168.009 Base-Backbone interact. energy: -0.163 local terms energy: -168.699270 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -50.546 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: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -577.352042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.352042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.912965 (E_RNA) where: Base-Base interactions energy: -423.128 where: short stacking energy: -157.107 Base-Backbone interact. energy: -0.005 local terms energy: -155.024740 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -45.352 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -593.631208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.631208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.134486 (E_RNA) where: Base-Base interactions energy: -433.694 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.001 local terms energy: -160.439374 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -51.132 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: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -544.632661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.632661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.169876 (E_RNA) where: Base-Base interactions energy: -405.429 where: short stacking energy: -154.040 Base-Backbone interact. energy: -1.196 local terms energy: -138.544872 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -38.618 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: 69 Temperature: 1.100000 Total energy: -532.749376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.749376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.218069 (E_RNA) where: Base-Base interactions energy: -404.045 where: short stacking energy: -148.168 Base-Backbone interact. energy: -0.330 local terms energy: -128.843022 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -39.899 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: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -544.907412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.907412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.148836 (E_RNA) where: Base-Base interactions energy: -402.628 where: short stacking energy: -155.017 Base-Backbone interact. energy: 0.385 local terms energy: -143.906100 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -44.209 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -499.829702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.829702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.953312 (E_RNA) where: Base-Base interactions energy: -370.400 where: short stacking energy: -140.938 Base-Backbone interact. energy: -0.343 local terms energy: -136.210292 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -495.386230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.386230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.349010 (E_RNA) where: Base-Base interactions energy: -360.285 where: short stacking energy: -138.102 Base-Backbone interact. energy: -0.110 local terms energy: -136.953446 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -38.356 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: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -473.010040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.010040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.044563 (E_RNA) where: Base-Base interactions energy: -356.275 where: short stacking energy: -138.025 Base-Backbone interact. energy: 1.171 local terms energy: -128.940627 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 11.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -407.399914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.399914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.023833 (E_RNA) where: Base-Base interactions energy: -287.799 where: short stacking energy: -110.537 Base-Backbone interact. energy: 1.110 local terms energy: -128.335069 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 7.624 (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: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -616.398966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.398966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.446996 (E_RNA) where: Base-Base interactions energy: -443.597 where: short stacking energy: -174.382 Base-Backbone interact. energy: -0.001 local terms energy: -172.849024 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -580.794513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.794513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.085709 (E_RNA) where: Base-Base interactions energy: -426.161 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.308 local terms energy: -155.847470 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -597.922928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.922928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.175684 (E_RNA) where: Base-Base interactions energy: -431.635 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.001 local terms energy: -166.538975 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -51.401 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: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -541.784220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.784220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.053937 (E_RNA) where: Base-Base interactions energy: -411.272 where: short stacking energy: -154.930 Base-Backbone interact. energy: 2.832 local terms energy: -133.614114 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -540.933744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.933744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.896979 (E_RNA) where: Base-Base interactions energy: -394.816 where: short stacking energy: -153.313 Base-Backbone interact. energy: 1.035 local terms energy: -148.115828 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -532.234542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.234542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.434795 (E_RNA) where: Base-Base interactions energy: -398.174 where: short stacking energy: -155.131 Base-Backbone interact. energy: 1.374 local terms energy: -136.634354 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -42.174 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: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -504.143959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.143959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.235138 (E_RNA) where: Base-Base interactions energy: -361.560 where: short stacking energy: -131.358 Base-Backbone interact. energy: 0.418 local terms energy: -144.093164 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -494.434407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.434407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.453027 (E_RNA) where: Base-Base interactions energy: -360.570 where: short stacking energy: -136.975 Base-Backbone interact. energy: 1.459 local terms energy: -140.341729 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -483.266662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.266662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.170372 (E_RNA) where: Base-Base interactions energy: -355.921 where: short stacking energy: -137.510 Base-Backbone interact. energy: 1.054 local terms energy: -140.303215 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 11.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -422.407586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.407586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.491676 (E_RNA) where: Base-Base interactions energy: -316.650 where: short stacking energy: -114.061 Base-Backbone interact. energy: -0.246 local terms energy: -109.595956 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: 4.084 (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: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -610.918998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.918998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.277175 (E_RNA) where: Base-Base interactions energy: -449.986 where: short stacking energy: -174.881 Base-Backbone interact. energy: -0.115 local terms energy: -161.176037 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -49.948 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: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -609.581006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.581006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.938720 (E_RNA) where: Base-Base interactions energy: -444.560 where: short stacking energy: -168.457 Base-Backbone interact. energy: -0.002 local terms energy: -165.377112 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -49.287 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: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -586.886573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.886573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.182764 (E_RNA) where: Base-Base interactions energy: -429.671 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.193 local terms energy: -157.405285 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -551.883984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.883984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.512290 (E_RNA) where: Base-Base interactions energy: -412.172 where: short stacking energy: -155.389 Base-Backbone interact. energy: 0.560 local terms energy: -140.900359 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -38.721 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: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -542.456504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.456504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.320987 (E_RNA) where: Base-Base interactions energy: -406.392 where: short stacking energy: -156.843 Base-Backbone interact. energy: -0.062 local terms energy: -136.867194 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -533.141569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.141569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.810915 (E_RNA) where: Base-Base interactions energy: -402.307 where: short stacking energy: -154.968 Base-Backbone interact. energy: -0.023 local terms energy: -131.481457 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -39.176 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: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -518.428577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.428577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.929057 (E_RNA) where: Base-Base interactions energy: -382.455 where: short stacking energy: -134.660 Base-Backbone interact. energy: 2.375 local terms energy: -138.940782 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -487.412938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.412938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.322639 (E_RNA) where: Base-Base interactions energy: -357.731 where: short stacking energy: -130.129 Base-Backbone interact. energy: -0.314 local terms energy: -132.278039 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -459.604356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.604356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.484622 (E_RNA) where: Base-Base interactions energy: -351.130 where: short stacking energy: -132.887 Base-Backbone interact. energy: -0.479 local terms energy: -120.875242 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 12.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -421.866997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.866997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.106485 (E_RNA) where: Base-Base interactions energy: -314.757 where: short stacking energy: -116.793 Base-Backbone interact. energy: -0.142 local terms energy: -110.207552 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -31.839 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -607.134586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.134586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.461106 (E_RNA) where: Base-Base interactions energy: -434.970 where: short stacking energy: -168.110 Base-Backbone interact. energy: -0.001 local terms energy: -172.490624 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -53.574 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -611.726623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.726623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.961925 (E_RNA) where: Base-Base interactions energy: -441.804 where: short stacking energy: -174.662 Base-Backbone interact. energy: -0.002 local terms energy: -170.155385 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -52.299 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: 72 Temperature: 1.000000 Total energy: -570.533293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.533293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.772102 (E_RNA) where: Base-Base interactions energy: -418.106 where: short stacking energy: -153.745 Base-Backbone interact. energy: -0.039 local terms energy: -153.260177 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -540.768726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.768726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.268121 (E_RNA) where: Base-Base interactions energy: -401.206 where: short stacking energy: -152.792 Base-Backbone interact. energy: 2.027 local terms energy: -142.089273 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -542.753609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.753609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.375307 (E_RNA) where: Base-Base interactions energy: -407.529 where: short stacking energy: -156.178 Base-Backbone interact. energy: 2.192 local terms energy: -138.037586 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -41.271 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: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -526.350375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.350375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.587421 (E_RNA) where: Base-Base interactions energy: -400.387 where: short stacking energy: -149.354 Base-Backbone interact. energy: -0.039 local terms energy: -126.161491 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -41.729 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: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -509.937860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.937860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.143994 (E_RNA) where: Base-Base interactions energy: -376.231 where: short stacking energy: -144.542 Base-Backbone interact. energy: -0.605 local terms energy: -137.628957 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -483.239949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.239949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.241637 (E_RNA) where: Base-Base interactions energy: -348.956 where: short stacking energy: -134.035 Base-Backbone interact. energy: -0.632 local terms energy: -140.653869 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 7.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -428.887951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.887951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.495500 (E_RNA) where: Base-Base interactions energy: -325.155 where: short stacking energy: -116.093 Base-Backbone interact. energy: 3.235 local terms energy: -109.575283 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 2.608 (S_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: 72 Temperature: 1.350000 Total energy: -464.834527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.834527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.654434 (E_RNA) where: Base-Base interactions energy: -350.813 where: short stacking energy: -125.683 Base-Backbone interact. energy: -0.310 local terms energy: -122.531561 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 8.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -618.135751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.135751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.236525 (E_RNA) where: Base-Base interactions energy: -441.553 where: short stacking energy: -169.208 Base-Backbone interact. energy: -0.251 local terms energy: -176.433126 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -49.998 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: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -583.301412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.301412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.494464 (E_RNA) where: Base-Base interactions energy: -427.186 where: short stacking energy: -160.001 Base-Backbone interact. energy: -0.049 local terms energy: -157.344037 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -600.385183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.385183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.762863 (E_RNA) where: Base-Base interactions energy: -433.292 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.242 local terms energy: -167.228303 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -49.403 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: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -557.806397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.806397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.425922 (E_RNA) where: Base-Base interactions energy: -408.178 where: short stacking energy: -155.329 Base-Backbone interact. energy: -0.647 local terms energy: -149.600234 where: bonds (distance) C4'-P energy: -34.635 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -41.228 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: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -535.863774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.863774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.092641 (E_RNA) where: Base-Base interactions energy: -395.071 where: short stacking energy: -138.788 Base-Backbone interact. energy: 0.002 local terms energy: -141.023297 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -40.400 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: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -505.161405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.161405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.647618 (E_RNA) where: Base-Base interactions energy: -372.265 where: short stacking energy: -146.031 Base-Backbone interact. energy: 1.740 local terms energy: -138.123181 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -536.713510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.713510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.257490 (E_RNA) where: Base-Base interactions energy: -392.739 where: short stacking energy: -138.781 Base-Backbone interact. energy: -0.011 local terms energy: -144.507037 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -499.359362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.359362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.828147 (E_RNA) where: Base-Base interactions energy: -364.230 where: short stacking energy: -136.831 Base-Backbone interact. energy: -0.256 local terms energy: -140.342308 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 5.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -422.657287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.657287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.026828 (E_RNA) where: Base-Base interactions energy: -313.414 where: short stacking energy: -110.905 Base-Backbone interact. energy: -0.191 local terms energy: -114.421451 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -29.783 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: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -451.769748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.769748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.804475 (E_RNA) where: Base-Base interactions energy: -344.042 where: short stacking energy: -128.461 Base-Backbone interact. energy: -0.582 local terms energy: -117.180072 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 10.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -605.877953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.877953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.918253 (E_RNA) where: Base-Base interactions energy: -436.728 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.135 local terms energy: -169.055265 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -50.673 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: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -576.319520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.319520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.629478 (E_RNA) where: Base-Base interactions energy: -421.610 where: short stacking energy: -157.039 Base-Backbone interact. energy: -0.248 local terms energy: -154.771556 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -44.556 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -597.331573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.331573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.564644 (E_RNA) where: Base-Base interactions energy: -443.938 where: short stacking energy: -170.619 Base-Backbone interact. energy: -0.122 local terms energy: -153.505048 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -536.839184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.839184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.174689 (E_RNA) where: Base-Base interactions energy: -399.650 where: short stacking energy: -145.310 Base-Backbone interact. energy: 6.524 local terms energy: -144.048046 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -544.738687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.738687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.006433 (E_RNA) where: Base-Base interactions energy: -413.232 where: short stacking energy: -155.194 Base-Backbone interact. energy: 3.044 local terms energy: -134.818375 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -500.271986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.271986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.818483 (E_RNA) where: Base-Base interactions energy: -365.069 where: short stacking energy: -136.001 Base-Backbone interact. energy: -0.333 local terms energy: -136.417207 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -517.018559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.018559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.414192 (E_RNA) where: Base-Base interactions energy: -389.124 where: short stacking energy: -145.868 Base-Backbone interact. energy: -0.097 local terms energy: -128.193759 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -41.563 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: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -499.705450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.705450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.164284 (E_RNA) where: Base-Base interactions energy: -373.823 where: short stacking energy: -137.661 Base-Backbone interact. energy: 0.822 local terms energy: -129.164005 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -45.179 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -468.594860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.594860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.754428 (E_RNA) where: Base-Base interactions energy: -356.911 where: short stacking energy: -134.269 Base-Backbone interact. energy: -0.107 local terms energy: -123.736560 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 12.160 (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: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -391.079318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.079318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.336002 (E_RNA) where: Base-Base interactions energy: -292.975 where: short stacking energy: -107.272 Base-Backbone interact. energy: 1.454 local terms energy: -105.814694 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -27.288 Dist. restrs. and SS energy: 6.257 (S_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: 75 Temperature: 0.900000 Total energy: -606.524526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.524526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.930203 (E_RNA) where: Base-Base interactions energy: -450.112 where: short stacking energy: -172.584 Base-Backbone interact. energy: -0.002 local terms energy: -156.816409 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -599.649459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.649459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.942972 (E_RNA) where: Base-Base interactions energy: -434.713 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.000 local terms energy: -165.229732 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -50.032 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: 75 Temperature: 1.000000 Total energy: -576.080762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.080762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.405449 (E_RNA) where: Base-Base interactions energy: -425.971 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.231 local terms energy: -150.204102 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -551.156850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.156850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.973208 (E_RNA) where: Base-Base interactions energy: -406.481 where: short stacking energy: -147.543 Base-Backbone interact. energy: 1.396 local terms energy: -146.887631 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -528.213757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.213757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.464356 (E_RNA) where: Base-Base interactions energy: -392.747 where: short stacking energy: -144.995 Base-Backbone interact. energy: -0.032 local terms energy: -135.685550 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -38.590 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: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -539.961944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.961944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.547803 (E_RNA) where: Base-Base interactions energy: -407.057 where: short stacking energy: -151.271 Base-Backbone interact. energy: -0.077 local terms energy: -133.413934 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -42.828 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: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -490.984409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.984409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.242138 (E_RNA) where: Base-Base interactions energy: -367.781 where: short stacking energy: -144.463 Base-Backbone interact. energy: -0.131 local terms energy: -128.330175 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: 5.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -501.795736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.795736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.933465 (E_RNA) where: Base-Base interactions energy: -363.022 where: short stacking energy: -141.882 Base-Backbone interact. energy: -0.197 local terms energy: -143.714615 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -467.944549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.944549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.889655 (E_RNA) where: Base-Base interactions energy: -352.896 where: short stacking energy: -137.107 Base-Backbone interact. energy: -1.265 local terms energy: -122.728383 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 8.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -413.299345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.299345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.653424 (E_RNA) where: Base-Base interactions energy: -310.825 where: short stacking energy: -119.513 Base-Backbone interact. energy: -0.148 local terms energy: -116.680060 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 14.354 (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: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -613.254074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.254074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.465354 (E_RNA) where: Base-Base interactions energy: -445.872 where: short stacking energy: -174.854 Base-Backbone interact. energy: -0.001 local terms energy: -167.592938 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -597.865659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.865659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.332166 (E_RNA) where: Base-Base interactions energy: -439.558 where: short stacking energy: -171.528 Base-Backbone interact. energy: -0.000 local terms energy: -158.773978 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -51.122 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: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -569.482530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.482530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.715418 (E_RNA) where: Base-Base interactions energy: -419.337 where: short stacking energy: -156.464 Base-Backbone interact. energy: -0.085 local terms energy: -150.773476 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -45.217 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -541.691055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.691055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.908853 (E_RNA) where: Base-Base interactions energy: -399.939 where: short stacking energy: -149.988 Base-Backbone interact. energy: 0.845 local terms energy: -142.813972 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -552.805123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.805123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.243305 (E_RNA) where: Base-Base interactions energy: -402.504 where: short stacking energy: -153.812 Base-Backbone interact. energy: -0.196 local terms energy: -150.542989 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -533.260928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.260928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.432483 (E_RNA) where: Base-Base interactions energy: -393.350 where: short stacking energy: -146.677 Base-Backbone interact. energy: -1.089 local terms energy: -140.993312 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -504.103791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.103791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.101254 (E_RNA) where: Base-Base interactions energy: -386.154 where: short stacking energy: -145.419 Base-Backbone interact. energy: -0.138 local terms energy: -119.809104 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -43.482 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -502.927079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.927079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.880748 (E_RNA) where: Base-Base interactions energy: -365.012 where: short stacking energy: -139.957 Base-Backbone interact. energy: 0.400 local terms energy: -142.918587 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -441.089117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.089117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.338160 (E_RNA) where: Base-Base interactions energy: -318.051 where: short stacking energy: -127.715 Base-Backbone interact. energy: -0.077 local terms energy: -139.210699 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 16.249 (S_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: 76 Temperature: 1.350000 Total energy: -466.643634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.643634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.084299 (E_RNA) where: Base-Base interactions energy: -353.597 where: short stacking energy: -130.186 Base-Backbone interact. energy: 2.163 local terms energy: -126.650010 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 11.441 (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: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -614.652842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.652842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.751751 (E_RNA) where: Base-Base interactions energy: -439.242 where: short stacking energy: -168.200 Base-Backbone interact. energy: -0.001 local terms energy: -175.509151 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -51.532 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: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -598.296237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.296237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.476149 (E_RNA) where: Base-Base interactions energy: -440.564 where: short stacking energy: -167.588 Base-Backbone interact. energy: -0.289 local terms energy: -157.623555 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -575.042431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.042431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.330235 (E_RNA) where: Base-Base interactions energy: -427.090 where: short stacking energy: -163.818 Base-Backbone interact. energy: -0.237 local terms energy: -148.003734 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -549.511066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.511066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.978420 (E_RNA) where: Base-Base interactions energy: -403.361 where: short stacking energy: -154.291 Base-Backbone interact. energy: 1.871 local terms energy: -148.488613 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -522.663290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.663290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.112190 (E_RNA) where: Base-Base interactions energy: -382.789 where: short stacking energy: -138.707 Base-Backbone interact. energy: -0.660 local terms energy: -139.662815 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -537.908562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.908562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.358812 (E_RNA) where: Base-Base interactions energy: -397.881 where: short stacking energy: -149.444 Base-Backbone interact. energy: 2.620 local terms energy: -143.098608 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -492.127844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.127844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.497742 (E_RNA) where: Base-Base interactions energy: -367.425 where: short stacking energy: -143.878 Base-Backbone interact. energy: -0.320 local terms energy: -128.752345 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -570.879672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.879672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.441485 (E_RNA) where: Base-Base interactions energy: -422.885 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.239 local terms energy: -148.318320 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -441.929819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.929819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.480936 (E_RNA) where: Base-Base interactions energy: -332.568 where: short stacking energy: -127.708 Base-Backbone interact. energy: 0.060 local terms energy: -120.972567 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -30.878 Dist. restrs. and SS energy: 11.551 (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: 77 Temperature: 1.350000 Total energy: -459.745113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.745113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.828829 (E_RNA) where: Base-Base interactions energy: -340.124 where: short stacking energy: -128.223 Base-Backbone interact. energy: -0.494 local terms energy: -131.210468 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -37.446 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: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -610.812304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.812304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.260153 (E_RNA) where: Base-Base interactions energy: -441.381 where: short stacking energy: -171.484 Base-Backbone interact. energy: -0.004 local terms energy: -169.874279 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -596.466747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.466747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.696688 (E_RNA) where: Base-Base interactions energy: -435.326 where: short stacking energy: -170.157 Base-Backbone interact. energy: -0.001 local terms energy: -161.369568 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -580.711693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.711693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.848726 (E_RNA) where: Base-Base interactions energy: -419.781 where: short stacking energy: -157.589 Base-Backbone interact. energy: -0.313 local terms energy: -160.755271 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -44.762 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: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -542.328456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.328456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.572097 (E_RNA) where: Base-Base interactions energy: -405.304 where: short stacking energy: -152.849 Base-Backbone interact. energy: -0.070 local terms energy: -137.198313 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -41.706 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: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -545.499990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.499990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.858650 (E_RNA) where: Base-Base interactions energy: -398.672 where: short stacking energy: -143.961 Base-Backbone interact. energy: -1.254 local terms energy: -145.932968 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -41.153 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: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -530.857411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.857411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.217871 (E_RNA) where: Base-Base interactions energy: -389.305 where: short stacking energy: -139.361 Base-Backbone interact. energy: 4.728 local terms energy: -146.641590 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -563.966028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.966028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.060707 (E_RNA) where: Base-Base interactions energy: -422.193 where: short stacking energy: -159.252 Base-Backbone interact. energy: 0.045 local terms energy: -141.912191 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -489.603882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.603882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.290103 (E_RNA) where: Base-Base interactions energy: -370.167 where: short stacking energy: -142.718 Base-Backbone interact. energy: -0.177 local terms energy: -119.945928 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -461.746552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.746552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.389573 (E_RNA) where: Base-Base interactions energy: -338.699 where: short stacking energy: -128.949 Base-Backbone interact. energy: 0.172 local terms energy: -134.862426 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 11.643 (S_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: 78 Temperature: 1.350000 Total energy: -433.584918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.584918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.878128 (E_RNA) where: Base-Base interactions energy: -325.434 where: short stacking energy: -124.468 Base-Backbone interact. energy: -0.018 local terms energy: -123.426279 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -32.932 Dist. restrs. and SS energy: 15.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -608.115491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.115491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.221658 (E_RNA) where: Base-Base interactions energy: -444.950 where: short stacking energy: -170.148 Base-Backbone interact. energy: -0.003 local terms energy: -163.268654 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -596.331798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.331798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.772457 (E_RNA) where: Base-Base interactions energy: -439.857 where: short stacking energy: -169.508 Base-Backbone interact. energy: -0.006 local terms energy: -156.909948 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -48.483 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: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -570.089294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.089294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.362467 (E_RNA) where: Base-Base interactions energy: -424.111 where: short stacking energy: -154.993 Base-Backbone interact. energy: -0.403 local terms energy: -145.848133 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -46.072 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: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -560.040436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.040436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.490816 (E_RNA) where: Base-Base interactions energy: -414.030 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.005 local terms energy: -146.455000 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -42.420 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: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -533.118735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.118735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.556009 (E_RNA) where: Base-Base interactions energy: -389.674 where: short stacking energy: -138.078 Base-Backbone interact. energy: 0.472 local terms energy: -144.354049 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -579.691922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.691922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.960312 (E_RNA) where: Base-Base interactions energy: -417.056 where: short stacking energy: -157.369 Base-Backbone interact. energy: 0.663 local terms energy: -163.566325 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -522.524528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.524528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.362306 (E_RNA) where: Base-Base interactions energy: -378.118 where: short stacking energy: -141.157 Base-Backbone interact. energy: -1.610 local terms energy: -143.633821 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -481.026946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.026946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.193629 (E_RNA) where: Base-Base interactions energy: -358.532 where: short stacking energy: -141.499 Base-Backbone interact. energy: 0.462 local terms energy: -135.123670 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 12.167 (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: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -494.469859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.469859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.214626 (E_RNA) where: Base-Base interactions energy: -367.060 where: short stacking energy: -137.801 Base-Backbone interact. energy: 1.688 local terms energy: -130.842949 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -454.211882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.211882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.384720 (E_RNA) where: Base-Base interactions energy: -338.872 where: short stacking energy: -128.234 Base-Backbone interact. energy: -0.158 local terms energy: -127.355285 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -32.382 Dist. restrs. and SS energy: 12.173 (S_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: 80 Temperature: 0.900000 Total energy: -606.351796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.351796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.506609 (E_RNA) where: Base-Base interactions energy: -446.376 where: short stacking energy: -174.457 Base-Backbone interact. energy: -0.002 local terms energy: -160.128985 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -48.131 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: 80 Temperature: 0.950000 Total energy: -604.898748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.898748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.466821 (E_RNA) where: Base-Base interactions energy: -440.061 where: short stacking energy: -172.850 Base-Backbone interact. energy: 0.307 local terms energy: -165.713084 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -50.952 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: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -559.680886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.680886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.227158 (E_RNA) where: Base-Base interactions energy: -417.037 where: short stacking energy: -154.952 Base-Backbone interact. energy: -0.026 local terms energy: -143.164580 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -43.420 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: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -559.733297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.733297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.932153 (E_RNA) where: Base-Base interactions energy: -407.553 where: short stacking energy: -152.948 Base-Backbone interact. energy: -0.579 local terms energy: -151.799540 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -588.246943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.246943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.366891 (E_RNA) where: Base-Base interactions energy: -426.205 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.001 local terms energy: -162.161762 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -534.401461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.401461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.250706 (E_RNA) where: Base-Base interactions energy: -396.715 where: short stacking energy: -151.643 Base-Backbone interact. energy: 6.618 local terms energy: -147.153729 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -521.367699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.367699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.053656 (E_RNA) where: Base-Base interactions energy: -392.820 where: short stacking energy: -145.271 Base-Backbone interact. energy: -0.581 local terms energy: -128.652473 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -469.618502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.618502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.707398 (E_RNA) where: Base-Base interactions energy: -367.429 where: short stacking energy: -133.761 Base-Backbone interact. energy: -0.365 local terms energy: -114.913526 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 13.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -500.087297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.087297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.008551 (E_RNA) where: Base-Base interactions energy: -364.053 where: short stacking energy: -142.788 Base-Backbone interact. energy: -0.041 local terms energy: -137.914393 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -449.029703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.029703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.657652 (E_RNA) where: Base-Base interactions energy: -349.875 where: short stacking energy: -136.803 Base-Backbone interact. energy: -0.983 local terms energy: -107.799160 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 9.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -605.562749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.562749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.697510 (E_RNA) where: Base-Base interactions energy: -440.638 where: short stacking energy: -172.316 Base-Backbone interact. energy: -0.005 local terms energy: -165.054517 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -601.318536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.318536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.578391 (E_RNA) where: Base-Base interactions energy: -440.209 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.001 local terms energy: -161.368200 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -52.517 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -552.578574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.578574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.651822 (E_RNA) where: Base-Base interactions energy: -419.556 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.048 local terms energy: -133.048015 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -593.564874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.564874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.839733 (E_RNA) where: Base-Base interactions energy: -430.277 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.000 local terms energy: -163.562607 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -49.364 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: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -557.218104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.218104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.480818 (E_RNA) where: Base-Base interactions energy: -413.614 where: short stacking energy: -150.977 Base-Backbone interact. energy: -0.983 local terms energy: -142.884350 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -532.503072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.503072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.769437 (E_RNA) where: Base-Base interactions energy: -398.700 where: short stacking energy: -143.085 Base-Backbone interact. energy: 0.675 local terms energy: -134.744659 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -38.563 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: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -514.917217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.917217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.564961 (E_RNA) where: Base-Base interactions energy: -381.250 where: short stacking energy: -133.625 Base-Backbone interact. energy: 0.229 local terms energy: -134.543839 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -488.917236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.917236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.593236 (E_RNA) where: Base-Base interactions energy: -368.941 where: short stacking energy: -135.877 Base-Backbone interact. energy: -0.048 local terms energy: -125.604006 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -472.297849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.297849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.472968 (E_RNA) where: Base-Base interactions energy: -347.232 where: short stacking energy: -127.307 Base-Backbone interact. energy: -1.550 local terms energy: -134.691010 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 11.175 (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: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -461.707452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.707452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.183327 (E_RNA) where: Base-Base interactions energy: -337.430 where: short stacking energy: -133.329 Base-Backbone interact. energy: 2.372 local terms energy: -140.125052 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 13.476 (S_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: 82 Temperature: 0.900000 Total energy: -607.057976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.057976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.225868 (E_RNA) where: Base-Base interactions energy: -442.263 where: short stacking energy: -172.952 Base-Backbone interact. energy: -0.122 local terms energy: -164.840799 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -601.203984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.203984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.424810 (E_RNA) where: Base-Base interactions energy: -439.481 where: short stacking energy: -174.455 Base-Backbone interact. energy: -0.291 local terms energy: -161.652671 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -595.817887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.817887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.022472 (E_RNA) where: Base-Base interactions energy: -437.743 where: short stacking energy: -168.879 Base-Backbone interact. energy: -0.000 local terms energy: -158.278653 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -51.821 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: 82 Temperature: 1.050000 Total energy: -550.211231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.211231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.436190 (E_RNA) where: Base-Base interactions energy: -411.068 where: short stacking energy: -151.796 Base-Backbone interact. energy: 1.350 local terms energy: -140.717863 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -567.981751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.981751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.010382 (E_RNA) where: Base-Base interactions energy: -414.533 where: short stacking energy: -156.850 Base-Backbone interact. energy: -0.518 local terms energy: -153.128327 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -529.088521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.088521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.199789 (E_RNA) where: Base-Base interactions energy: -392.506 where: short stacking energy: -146.922 Base-Backbone interact. energy: 3.456 local terms energy: -144.149838 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -521.344088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.344088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.898243 (E_RNA) where: Base-Base interactions energy: -389.979 where: short stacking energy: -146.640 Base-Backbone interact. energy: -0.711 local terms energy: -131.208376 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -498.007009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.007009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.944450 (E_RNA) where: Base-Base interactions energy: -382.858 where: short stacking energy: -143.538 Base-Backbone interact. energy: -0.428 local terms energy: -117.204750 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -458.194290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.194290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.195768 (E_RNA) where: Base-Base interactions energy: -346.067 where: short stacking energy: -134.635 Base-Backbone interact. energy: -1.509 local terms energy: -121.619623 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 11.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -434.614892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.614892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.124347 (E_RNA) where: Base-Base interactions energy: -341.671 where: short stacking energy: -133.936 Base-Backbone interact. energy: 1.044 local terms energy: -111.497558 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 17.509 (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: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -605.980837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.980837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.057377 (E_RNA) where: Base-Base interactions energy: -439.172 where: short stacking energy: -172.406 Base-Backbone interact. energy: -0.002 local terms energy: -166.883290 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -49.388 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: 83 Temperature: 0.950000 Total energy: -599.428288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.428288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.050985 (E_RNA) where: Base-Base interactions energy: -444.317 where: short stacking energy: -172.955 Base-Backbone interact. energy: -0.001 local terms energy: -155.733396 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -598.262460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.262460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.375673 (E_RNA) where: Base-Base interactions energy: -437.408 where: short stacking energy: -168.641 Base-Backbone interact. energy: -0.280 local terms energy: -160.687698 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -569.881981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.881981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.181051 (E_RNA) where: Base-Base interactions energy: -419.469 where: short stacking energy: -160.945 Base-Backbone interact. energy: -0.539 local terms energy: -150.172474 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -540.514652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.514652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.195114 (E_RNA) where: Base-Base interactions energy: -405.478 where: short stacking energy: -147.783 Base-Backbone interact. energy: -0.593 local terms energy: -135.123950 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -40.825 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: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -521.317753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.317753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.028199 (E_RNA) where: Base-Base interactions energy: -386.263 where: short stacking energy: -140.633 Base-Backbone interact. energy: -0.520 local terms energy: -135.245141 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -530.145380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.145380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.955306 (E_RNA) where: Base-Base interactions energy: -399.416 where: short stacking energy: -152.694 Base-Backbone interact. energy: -0.393 local terms energy: -131.146811 where: bonds (distance) C4'-P energy: -11.488 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -41.499 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: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -499.028220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.028220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.228251 (E_RNA) where: Base-Base interactions energy: -366.060 where: short stacking energy: -140.051 Base-Backbone interact. energy: -0.233 local terms energy: -135.789823 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -461.706746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.706746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.106833 (E_RNA) where: Base-Base interactions energy: -344.232 where: short stacking energy: -119.407 Base-Backbone interact. energy: -0.237 local terms energy: -128.637609 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -33.402 Dist. restrs. and SS energy: 11.400 (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: 83 Temperature: 1.350000 Total energy: -426.342915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.342915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.263587 (E_RNA) where: Base-Base interactions energy: -323.682 where: short stacking energy: -127.390 Base-Backbone interact. energy: -0.025 local terms energy: -116.556879 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 13.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -605.993175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.993175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.163458 (E_RNA) where: Base-Base interactions energy: -449.116 where: short stacking energy: -178.422 Base-Backbone interact. energy: -0.000 local terms energy: -157.047271 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -49.362 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: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -607.898526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.898526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.964390 (E_RNA) where: Base-Base interactions energy: -444.594 where: short stacking energy: -170.803 Base-Backbone interact. energy: -0.001 local terms energy: -163.369126 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -599.239315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.239315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.294533 (E_RNA) where: Base-Base interactions energy: -436.408 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.042 local terms energy: -162.843686 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -566.371237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.371237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.702621 (E_RNA) where: Base-Base interactions energy: -414.894 where: short stacking energy: -155.305 Base-Backbone interact. energy: -0.255 local terms energy: -151.553345 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -539.900560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.900560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.610710 (E_RNA) where: Base-Base interactions energy: -397.875 where: short stacking energy: -149.196 Base-Backbone interact. energy: 0.905 local terms energy: -143.640431 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -527.053251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.053251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.527834 (E_RNA) where: Base-Base interactions energy: -387.144 where: short stacking energy: -147.045 Base-Backbone interact. energy: 2.232 local terms energy: -142.615734 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -486.720789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.720789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.234940 (E_RNA) where: Base-Base interactions energy: -365.793 where: short stacking energy: -140.324 Base-Backbone interact. energy: 0.796 local terms energy: -124.776609 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -521.623152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.623152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.284891 (E_RNA) where: Base-Base interactions energy: -383.550 where: short stacking energy: -144.960 Base-Backbone interact. energy: -0.712 local terms energy: -140.023703 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -476.101269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.101269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.100813 (E_RNA) where: Base-Base interactions energy: -370.002 where: short stacking energy: -143.136 Base-Backbone interact. energy: 2.745 local terms energy: -122.842929 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -42.322 Dist. restrs. and SS energy: 14.000 (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: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -456.060976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.060976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.700367 (E_RNA) where: Base-Base interactions energy: -332.035 where: short stacking energy: -124.525 Base-Backbone interact. energy: 0.729 local terms energy: -136.394798 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 11.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -609.433712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.433712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.701183 (E_RNA) where: Base-Base interactions energy: -439.707 where: short stacking energy: -172.094 Base-Backbone interact. energy: -0.239 local terms energy: -169.755948 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -50.688 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: 85 Temperature: 0.950000 Total energy: -595.652647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.652647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.146244 (E_RNA) where: Base-Base interactions energy: -432.637 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.002 local terms energy: -163.507777 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -46.743 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: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -601.958801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.958801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.136707 (E_RNA) where: Base-Base interactions energy: -440.858 where: short stacking energy: -172.211 Base-Backbone interact. energy: -0.002 local terms energy: -161.276447 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -49.940 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: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -547.995155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.995155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.556707 (E_RNA) where: Base-Base interactions energy: -401.569 where: short stacking energy: -145.198 Base-Backbone interact. energy: -0.754 local terms energy: -146.233567 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -41.114 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -564.480737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.480737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.847319 (E_RNA) where: Base-Base interactions energy: -412.548 where: short stacking energy: -158.063 Base-Backbone interact. energy: -0.226 local terms energy: -152.192559 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -540.856593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.856593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.406788 (E_RNA) where: Base-Base interactions energy: -405.495 where: short stacking energy: -152.832 Base-Backbone interact. energy: -0.283 local terms energy: -135.629518 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -492.541455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.541455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.594345 (E_RNA) where: Base-Base interactions energy: -368.411 where: short stacking energy: -149.004 Base-Backbone interact. energy: -0.316 local terms energy: -129.866611 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -524.680085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.680085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.638052 (E_RNA) where: Base-Base interactions energy: -381.127 where: short stacking energy: -139.003 Base-Backbone interact. energy: 2.790 local terms energy: -147.301414 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -467.455233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.455233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.512179 (E_RNA) where: Base-Base interactions energy: -357.328 where: short stacking energy: -137.633 Base-Backbone interact. energy: 0.243 local terms energy: -123.426357 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 13.057 (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: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -469.505455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.505455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.214393 (E_RNA) where: Base-Base interactions energy: -360.053 where: short stacking energy: -134.302 Base-Backbone interact. energy: 0.482 local terms energy: -121.642488 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 11.709 (S_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: 86 Temperature: 0.900000 Total energy: -606.944406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.944406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.022478 (E_RNA) where: Base-Base interactions energy: -447.917 where: short stacking energy: -171.383 Base-Backbone interact. energy: -0.004 local terms energy: -159.101068 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -607.885047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.885047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.921875 (E_RNA) where: Base-Base interactions energy: -438.115 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.004 local terms energy: -169.803630 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -595.463838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.463838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.716864 (E_RNA) where: Base-Base interactions energy: -435.513 where: short stacking energy: -173.250 Base-Backbone interact. energy: -0.240 local terms energy: -159.963661 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -50.655 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: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -551.594538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.594538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.778353 (E_RNA) where: Base-Base interactions energy: -411.846 where: short stacking energy: -160.755 Base-Backbone interact. energy: 3.301 local terms energy: -143.233410 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -39.783 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: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -559.622779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.622779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.144334 (E_RNA) where: Base-Base interactions energy: -410.044 where: short stacking energy: -153.318 Base-Backbone interact. energy: -0.376 local terms energy: -149.724816 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -44.389 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: 86 Temperature: 1.150000 Total energy: -543.682421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.682421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.288138 (E_RNA) where: Base-Base interactions energy: -405.203 where: short stacking energy: -152.053 Base-Backbone interact. energy: -0.024 local terms energy: -139.061534 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -518.970117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.970117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.533750 (E_RNA) where: Base-Base interactions energy: -390.260 where: short stacking energy: -139.866 Base-Backbone interact. energy: 2.155 local terms energy: -131.428409 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -38.775 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: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -474.013430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.013430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.992577 (E_RNA) where: Base-Base interactions energy: -357.758 where: short stacking energy: -132.026 Base-Backbone interact. energy: -0.230 local terms energy: -125.004850 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 8.979 (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: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -453.990984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.990984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.682796 (E_RNA) where: Base-Base interactions energy: -336.472 where: short stacking energy: -120.411 Base-Backbone interact. energy: -0.703 local terms energy: -125.507448 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 8.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -446.803898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.803898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.463521 (E_RNA) where: Base-Base interactions energy: -345.772 where: short stacking energy: -125.606 Base-Backbone interact. energy: -0.781 local terms energy: -114.910258 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -33.395 Dist. restrs. and SS energy: 14.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -605.492212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.492212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.688473 (E_RNA) where: Base-Base interactions energy: -440.771 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.001 local terms energy: -164.916537 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -51.379 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: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -601.684714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.684714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.841714 (E_RNA) where: Base-Base interactions energy: -440.738 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.001 local terms energy: -161.103094 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -49.441 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: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -599.277946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.277946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.616496 (E_RNA) where: Base-Base interactions energy: -438.627 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.001 local terms energy: -160.988535 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -569.441904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.441904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.700869 (E_RNA) where: Base-Base interactions energy: -422.363 where: short stacking energy: -157.232 Base-Backbone interact. energy: -0.294 local terms energy: -147.043759 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -520.046615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.046615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.936018 (E_RNA) where: Base-Base interactions energy: -380.298 where: short stacking energy: -146.233 Base-Backbone interact. energy: 3.529 local terms energy: -144.167436 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -534.561660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.561660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.942375 (E_RNA) where: Base-Base interactions energy: -402.249 where: short stacking energy: -151.668 Base-Backbone interact. energy: 0.444 local terms energy: -133.136543 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -518.906745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.906745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.138615 (E_RNA) where: Base-Base interactions energy: -378.622 where: short stacking energy: -137.689 Base-Backbone interact. energy: -0.338 local terms energy: -146.178855 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 6.232 (S_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: 87 Temperature: 1.250000 Total energy: -496.275261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.275261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.164716 (E_RNA) where: Base-Base interactions energy: -359.990 where: short stacking energy: -134.715 Base-Backbone interact. energy: 1.532 local terms energy: -147.706454 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 9.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -461.401605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.401605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.038866 (E_RNA) where: Base-Base interactions energy: -348.913 where: short stacking energy: -131.988 Base-Backbone interact. energy: -0.673 local terms energy: -121.792327 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.339 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -484.722837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.722837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.371617 (E_RNA) where: Base-Base interactions energy: -359.953 where: short stacking energy: -135.695 Base-Backbone interact. energy: -0.120 local terms energy: -137.298885 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 12.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -614.494461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.494461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.740691 (E_RNA) where: Base-Base interactions energy: -446.830 where: short stacking energy: -179.661 Base-Backbone interact. energy: -0.001 local terms energy: -167.909449 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -53.191 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: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -596.952773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.952773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.163290 (E_RNA) where: Base-Base interactions energy: -440.014 where: short stacking energy: -173.965 Base-Backbone interact. energy: -0.294 local terms energy: -156.854954 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -593.593181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.593181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.026128 (E_RNA) where: Base-Base interactions energy: -427.473 where: short stacking energy: -167.275 Base-Backbone interact. energy: -0.000 local terms energy: -166.552290 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -48.863 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: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -567.059848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.059848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.332346 (E_RNA) where: Base-Base interactions energy: -418.286 where: short stacking energy: -158.569 Base-Backbone interact. energy: -0.353 local terms energy: -148.692977 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -532.939373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.939373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.449298 (E_RNA) where: Base-Base interactions energy: -395.597 where: short stacking energy: -153.154 Base-Backbone interact. energy: 1.514 local terms energy: -140.556328 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -41.457 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -517.039357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.039357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.703324 (E_RNA) where: Base-Base interactions energy: -392.521 where: short stacking energy: -141.958 Base-Backbone interact. energy: 0.613 local terms energy: -129.795164 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -510.544573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.544573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.906594 (E_RNA) where: Base-Base interactions energy: -373.735 where: short stacking energy: -134.148 Base-Backbone interact. energy: -0.213 local terms energy: -136.959281 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -38.601 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: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -478.799982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.799982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.869262 (E_RNA) where: Base-Base interactions energy: -352.370 where: short stacking energy: -145.274 Base-Backbone interact. energy: -0.408 local terms energy: -140.090972 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 14.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -466.665292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.665292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.259549 (E_RNA) where: Base-Base interactions energy: -354.170 where: short stacking energy: -133.220 Base-Backbone interact. energy: -0.416 local terms energy: -119.674193 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 7.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -443.686493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.686493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.291423 (E_RNA) where: Base-Base interactions energy: -325.628 where: short stacking energy: -129.773 Base-Backbone interact. energy: -0.734 local terms energy: -130.928936 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 13.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -610.234183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.234183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.452806 (E_RNA) where: Base-Base interactions energy: -441.885 where: short stacking energy: -170.984 Base-Backbone interact. energy: -0.001 local terms energy: -168.567430 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -595.166706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.166706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.479944 (E_RNA) where: Base-Base interactions energy: -430.142 where: short stacking energy: -171.875 Base-Backbone interact. energy: -0.003 local terms energy: -165.334494 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -50.176 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: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -604.211800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.211800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.516376 (E_RNA) where: Base-Base interactions energy: -442.777 where: short stacking energy: -172.514 Base-Backbone interact. energy: -0.001 local terms energy: -161.738720 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -548.777242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.777242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.371160 (E_RNA) where: Base-Base interactions energy: -410.247 where: short stacking energy: -157.957 Base-Backbone interact. energy: -0.387 local terms energy: -138.736897 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -561.112850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.112850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.604392 (E_RNA) where: Base-Base interactions energy: -406.404 where: short stacking energy: -156.505 Base-Backbone interact. energy: -0.559 local terms energy: -154.641346 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -46.632 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: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -541.215551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.215551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.849628 (E_RNA) where: Base-Base interactions energy: -399.844 where: short stacking energy: -143.995 Base-Backbone interact. energy: -1.351 local terms energy: -140.655005 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -517.130413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.130413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.113188 (E_RNA) where: Base-Base interactions energy: -383.581 where: short stacking energy: -141.611 Base-Backbone interact. energy: -0.809 local terms energy: -134.723507 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -40.312 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: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -473.756849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.756849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.067618 (E_RNA) where: Base-Base interactions energy: -358.407 where: short stacking energy: -134.407 Base-Backbone interact. energy: 0.255 local terms energy: -123.915186 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 8.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -448.983339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.983339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.991139 (E_RNA) where: Base-Base interactions energy: -328.302 where: short stacking energy: -123.705 Base-Backbone interact. energy: -0.375 local terms energy: -130.314607 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 10.008 (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: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -458.437421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.437421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.818359 (E_RNA) where: Base-Base interactions energy: -337.501 where: short stacking energy: -127.081 Base-Backbone interact. energy: 2.229 local terms energy: -137.546937 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 14.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -606.779493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.779493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.135515 (E_RNA) where: Base-Base interactions energy: -451.664 where: short stacking energy: -177.542 Base-Backbone interact. energy: -0.001 local terms energy: -155.470297 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -50.787 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: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -599.516205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.516205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.914490 (E_RNA) where: Base-Base interactions energy: -439.645 where: short stacking energy: -170.416 Base-Backbone interact. energy: -0.000 local terms energy: -160.269359 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -50.171 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: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -594.359187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.359187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.702639 (E_RNA) where: Base-Base interactions energy: -439.876 where: short stacking energy: -171.360 Base-Backbone interact. energy: -0.003 local terms energy: -154.823893 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -546.898020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.898020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.297376 (E_RNA) where: Base-Base interactions energy: -387.360 where: short stacking energy: -145.087 Base-Backbone interact. energy: -0.018 local terms energy: -159.918716 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -44.458 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: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -565.568231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.568231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.834130 (E_RNA) where: Base-Base interactions energy: -423.814 where: short stacking energy: -158.907 Base-Backbone interact. energy: -0.644 local terms energy: -141.376192 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -44.083 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: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -533.303506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.303506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.720040 (E_RNA) where: Base-Base interactions energy: -397.895 where: short stacking energy: -141.772 Base-Backbone interact. energy: 8.856 local terms energy: -144.680893 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -528.052933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.052933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.730957 (E_RNA) where: Base-Base interactions energy: -386.544 where: short stacking energy: -149.117 Base-Backbone interact. energy: 0.243 local terms energy: -143.429253 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -476.297908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.297908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.997943 (E_RNA) where: Base-Base interactions energy: -353.940 where: short stacking energy: -130.039 Base-Backbone interact. energy: 0.471 local terms energy: -130.528559 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 7.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -480.173477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.173477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.380470 (E_RNA) where: Base-Base interactions energy: -356.098 where: short stacking energy: -135.317 Base-Backbone interact. energy: -0.903 local terms energy: -136.378955 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 13.207 (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: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -466.555307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.555307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.093955 (E_RNA) where: Base-Base interactions energy: -360.281 where: short stacking energy: -132.815 Base-Backbone interact. energy: -0.206 local terms energy: -117.607187 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 11.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -609.203062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.203062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.226721 (E_RNA) where: Base-Base interactions energy: -444.504 where: short stacking energy: -171.990 Base-Backbone interact. energy: -0.006 local terms energy: -164.716610 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -599.757743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.757743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.298712 (E_RNA) where: Base-Base interactions energy: -431.315 where: short stacking energy: -162.373 Base-Backbone interact. energy: -0.002 local terms energy: -168.981920 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -49.581 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: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -593.361894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.361894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.516686 (E_RNA) where: Base-Base interactions energy: -443.208 where: short stacking energy: -170.493 Base-Backbone interact. energy: -0.005 local terms energy: -150.303412 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -49.199 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: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -577.307646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.307646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.574563 (E_RNA) where: Base-Base interactions energy: -427.259 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.158 local terms energy: -150.156706 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -44.704 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: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -548.928606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.928606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.607856 (E_RNA) where: Base-Base interactions energy: -395.928 where: short stacking energy: -149.369 Base-Backbone interact. energy: 2.030 local terms energy: -155.709694 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -529.709651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.709651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.506879 (E_RNA) where: Base-Base interactions energy: -382.022 where: short stacking energy: -139.428 Base-Backbone interact. energy: -0.692 local terms energy: -147.793002 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -39.452 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: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -509.082711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.082711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.784231 (E_RNA) where: Base-Base interactions energy: -383.494 where: short stacking energy: -138.790 Base-Backbone interact. energy: 1.636 local terms energy: -127.925700 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -470.063036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.063036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.005193 (E_RNA) where: Base-Base interactions energy: -354.211 where: short stacking energy: -133.262 Base-Backbone interact. energy: -1.076 local terms energy: -121.717350 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 6.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -447.312362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.312362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.538210 (E_RNA) where: Base-Base interactions energy: -343.723 where: short stacking energy: -130.280 Base-Backbone interact. energy: -0.949 local terms energy: -115.865609 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 13.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -448.456885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.456885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.067114 (E_RNA) where: Base-Base interactions energy: -344.838 where: short stacking energy: -136.839 Base-Backbone interact. energy: -0.354 local terms energy: -113.875163 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 10.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -612.462340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.462340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.643479 (E_RNA) where: Base-Base interactions energy: -449.092 where: short stacking energy: -171.992 Base-Backbone interact. energy: -0.281 local terms energy: -163.270550 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -599.926195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.926195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.112283 (E_RNA) where: Base-Base interactions energy: -440.066 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.123 local terms energy: -159.923327 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -592.952687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.952687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.129445 (E_RNA) where: Base-Base interactions energy: -434.689 where: short stacking energy: -170.863 Base-Backbone interact. energy: -0.001 local terms energy: -158.438835 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -565.816643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.816643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.971185 (E_RNA) where: Base-Base interactions energy: -418.293 where: short stacking energy: -154.495 Base-Backbone interact. energy: -0.174 local terms energy: -147.504403 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -536.954766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.954766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.848934 (E_RNA) where: Base-Base interactions energy: -389.298 where: short stacking energy: -142.605 Base-Backbone interact. energy: -0.722 local terms energy: -147.829286 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -39.166 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: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -535.759346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.759346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.055975 (E_RNA) where: Base-Base interactions energy: -405.293 where: short stacking energy: -150.516 Base-Backbone interact. energy: -0.049 local terms energy: -130.714386 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -494.494297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.494297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.902327 (E_RNA) where: Base-Base interactions energy: -360.421 where: short stacking energy: -137.301 Base-Backbone interact. energy: -0.698 local terms energy: -140.782793 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 7.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -506.997828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.997828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.846700 (E_RNA) where: Base-Base interactions energy: -375.476 where: short stacking energy: -136.072 Base-Backbone interact. energy: 3.624 local terms energy: -135.994176 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -446.920591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.920591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.888763 (E_RNA) where: Base-Base interactions energy: -341.684 where: short stacking energy: -123.715 Base-Backbone interact. energy: -0.419 local terms energy: -115.785443 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 10.968 (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: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -434.026946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.026946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.095985 (E_RNA) where: Base-Base interactions energy: -337.513 where: short stacking energy: -121.603 Base-Backbone interact. energy: 3.381 local terms energy: -110.963301 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 11.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -603.885675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.885675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.228536 (E_RNA) where: Base-Base interactions energy: -439.875 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.001 local terms energy: -164.353422 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -605.160041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.160041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.690816 (E_RNA) where: Base-Base interactions energy: -439.863 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.006 local terms energy: -165.822414 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -599.461256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.461256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.699179 (E_RNA) where: Base-Base interactions energy: -440.295 where: short stacking energy: -172.045 Base-Backbone interact. energy: -0.003 local terms energy: -159.401731 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -569.457179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.457179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.577813 (E_RNA) where: Base-Base interactions energy: -416.134 where: short stacking energy: -157.604 Base-Backbone interact. energy: -0.095 local terms energy: -153.347938 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -46.194 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: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -543.152978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.152978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.874700 (E_RNA) where: Base-Base interactions energy: -403.510 where: short stacking energy: -154.210 Base-Backbone interact. energy: 2.775 local terms energy: -143.139505 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -39.835 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: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -532.579698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.579698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.287292 (E_RNA) where: Base-Base interactions energy: -397.301 where: short stacking energy: -158.283 Base-Backbone interact. energy: 1.190 local terms energy: -137.176336 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -497.282632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.282632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.904364 (E_RNA) where: Base-Base interactions energy: -363.067 where: short stacking energy: -137.106 Base-Backbone interact. energy: -0.589 local terms energy: -136.248696 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 2.622 (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: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -513.251657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.251657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.028737 (E_RNA) where: Base-Base interactions energy: -384.725 where: short stacking energy: -142.689 Base-Backbone interact. energy: 2.121 local terms energy: -131.424662 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -39.542 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: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -439.435712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.435712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.971641 (E_RNA) where: Base-Base interactions energy: -313.967 where: short stacking energy: -122.892 Base-Backbone interact. energy: -0.307 local terms energy: -138.697123 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 13.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -455.637783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.637783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.856252 (E_RNA) where: Base-Base interactions energy: -343.782 where: short stacking energy: -129.833 Base-Backbone interact. energy: 2.961 local terms energy: -129.035238 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 14.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -608.693395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.693395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.936300 (E_RNA) where: Base-Base interactions energy: -444.176 where: short stacking energy: -172.400 Base-Backbone interact. energy: -0.076 local terms energy: -164.684200 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -601.467521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.467521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.786056 (E_RNA) where: Base-Base interactions energy: -445.364 where: short stacking energy: -170.662 Base-Backbone interact. energy: -0.002 local terms energy: -156.420684 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -596.836726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.836726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.873773 (E_RNA) where: Base-Base interactions energy: -435.536 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.001 local terms energy: -161.336658 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -51.172 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: 94 Temperature: 1.050000 Total energy: -576.276297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.276297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.414444 (E_RNA) where: Base-Base interactions energy: -427.772 where: short stacking energy: -158.903 Base-Backbone interact. energy: -0.216 local terms energy: -148.591481 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -544.394730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.394730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.720381 (E_RNA) where: Base-Base interactions energy: -404.222 where: short stacking energy: -150.494 Base-Backbone interact. energy: 3.515 local terms energy: -144.013037 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -533.956045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.956045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.650483 (E_RNA) where: Base-Base interactions energy: -393.806 where: short stacking energy: -143.681 Base-Backbone interact. energy: -0.051 local terms energy: -140.793179 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -508.121707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.121707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.415908 (E_RNA) where: Base-Base interactions energy: -374.612 where: short stacking energy: -136.297 Base-Backbone interact. energy: 1.794 local terms energy: -137.598583 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -475.714766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.714766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.739930 (E_RNA) where: Base-Base interactions energy: -354.129 where: short stacking energy: -127.020 Base-Backbone interact. energy: -0.402 local terms energy: -125.209260 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -472.586698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.586698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.809766 (E_RNA) where: Base-Base interactions energy: -359.189 where: short stacking energy: -136.283 Base-Backbone interact. energy: 0.159 local terms energy: -126.779832 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 13.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -433.100482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.100482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.753678 (E_RNA) where: Base-Base interactions energy: -311.765 where: short stacking energy: -114.784 Base-Backbone interact. energy: -0.460 local terms energy: -133.529424 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 12.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -612.646249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.646249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.758748 (E_RNA) where: Base-Base interactions energy: -448.305 where: short stacking energy: -173.465 Base-Backbone interact. energy: -0.165 local terms energy: -164.288501 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -601.417134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.417134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.149812 (E_RNA) where: Base-Base interactions energy: -443.398 where: short stacking energy: -170.404 Base-Backbone interact. energy: -0.005 local terms energy: -158.746506 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -50.254 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: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -601.044163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.044163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.596686 (E_RNA) where: Base-Base interactions energy: -441.550 where: short stacking energy: -176.462 Base-Backbone interact. energy: -0.042 local terms energy: -160.004447 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -50.629 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: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -574.235527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.235527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.622840 (E_RNA) where: Base-Base interactions energy: -431.148 where: short stacking energy: -160.291 Base-Backbone interact. energy: -0.008 local terms energy: -143.467536 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -534.054931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.054931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.680680 (E_RNA) where: Base-Base interactions energy: -402.147 where: short stacking energy: -146.837 Base-Backbone interact. energy: 0.287 local terms energy: -133.820868 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 1.626 (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: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -549.469970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.469970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.619991 (E_RNA) where: Base-Base interactions energy: -410.742 where: short stacking energy: -155.430 Base-Backbone interact. energy: -0.030 local terms energy: -138.847740 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -526.254202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.254202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.569042 (E_RNA) where: Base-Base interactions energy: -391.607 where: short stacking energy: -139.829 Base-Backbone interact. energy: 1.530 local terms energy: -136.492094 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -41.669 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: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -484.378601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.378601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.224168 (E_RNA) where: Base-Base interactions energy: -367.782 where: short stacking energy: -137.733 Base-Backbone interact. energy: -0.311 local terms energy: -123.131138 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: 6.846 (S_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: 95 Temperature: 1.300000 Total energy: -466.338460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.338460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.962404 (E_RNA) where: Base-Base interactions energy: -349.924 where: short stacking energy: -124.954 Base-Backbone interact. energy: 1.089 local terms energy: -130.127680 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 12.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -432.325702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.325702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.886772 (E_RNA) where: Base-Base interactions energy: -316.060 where: short stacking energy: -116.062 Base-Backbone interact. energy: -0.074 local terms energy: -127.752414 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 11.561 (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: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -598.780616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.780616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.901831 (E_RNA) where: Base-Base interactions energy: -442.060 where: short stacking energy: -171.918 Base-Backbone interact. energy: 0.241 local terms energy: -157.082008 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -48.919 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: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -599.134209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.134209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.319876 (E_RNA) where: Base-Base interactions energy: -436.904 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.211 local terms energy: -162.204698 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -579.583551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.583551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.901174 (E_RNA) where: Base-Base interactions energy: -427.473 where: short stacking energy: -163.793 Base-Backbone interact. energy: -0.146 local terms energy: -152.282042 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -49.763 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: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -591.836651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.836651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.015716 (E_RNA) where: Base-Base interactions energy: -433.877 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.001 local terms energy: -158.137570 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -50.694 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: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -542.742081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.742081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.359033 (E_RNA) where: Base-Base interactions energy: -402.367 where: short stacking energy: -148.206 Base-Backbone interact. energy: -0.022 local terms energy: -140.969692 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -41.217 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: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -530.193938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.193938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.736757 (E_RNA) where: Base-Base interactions energy: -390.183 where: short stacking energy: -138.157 Base-Backbone interact. energy: -1.594 local terms energy: -138.959429 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -529.795798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.795798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.697317 (E_RNA) where: Base-Base interactions energy: -393.645 where: short stacking energy: -144.623 Base-Backbone interact. energy: -0.542 local terms energy: -136.510322 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -491.470418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.470418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.755740 (E_RNA) where: Base-Base interactions energy: -369.135 where: short stacking energy: -142.693 Base-Backbone interact. energy: 0.429 local terms energy: -125.393373 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -476.203582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.203582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.274921 (E_RNA) where: Base-Base interactions energy: -375.092 where: short stacking energy: -149.467 Base-Backbone interact. energy: 7.387 local terms energy: -116.569842 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 8.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -419.174102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.174102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.872991 (E_RNA) where: Base-Base interactions energy: -314.169 where: short stacking energy: -116.001 Base-Backbone interact. energy: 3.289 local terms energy: -119.992947 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -30.973 Dist. restrs. and SS energy: 11.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -609.732690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.732690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.996211 (E_RNA) where: Base-Base interactions energy: -439.761 where: short stacking energy: -168.386 Base-Backbone interact. energy: -0.003 local terms energy: -170.232785 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -604.024501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.024501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.289117 (E_RNA) where: Base-Base interactions energy: -437.228 where: short stacking energy: -167.612 Base-Backbone interact. energy: -0.124 local terms energy: -166.937478 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -580.442907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.442907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.583199 (E_RNA) where: Base-Base interactions energy: -424.058 where: short stacking energy: -160.175 Base-Backbone interact. energy: -0.063 local terms energy: -156.461875 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -585.281424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.281424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.568788 (E_RNA) where: Base-Base interactions energy: -427.183 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.000 local terms energy: -158.385291 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -49.325 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: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -538.764339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.764339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.427406 (E_RNA) where: Base-Base interactions energy: -394.233 where: short stacking energy: -150.980 Base-Backbone interact. energy: -0.541 local terms energy: -144.652912 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -38.345 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: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -537.573522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.573522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.545182 (E_RNA) where: Base-Base interactions energy: -395.402 where: short stacking energy: -150.671 Base-Backbone interact. energy: 1.786 local terms energy: -144.929308 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 0.972 (S_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: 97 Temperature: 1.200000 Total energy: -523.105174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.105174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.523121 (E_RNA) where: Base-Base interactions energy: -398.233 where: short stacking energy: -147.664 Base-Backbone interact. energy: 2.701 local terms energy: -127.990527 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -40.126 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: 97 Temperature: 1.250000 Total energy: -463.567238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.567238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.360340 (E_RNA) where: Base-Base interactions energy: -345.682 where: short stacking energy: -130.513 Base-Backbone interact. energy: 0.257 local terms energy: -124.935473 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 6.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -490.987825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.987825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.703916 (E_RNA) where: Base-Base interactions energy: -361.518 where: short stacking energy: -138.234 Base-Backbone interact. energy: 1.214 local terms energy: -135.400088 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -456.240171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.240171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.865883 (E_RNA) where: Base-Base interactions energy: -341.900 where: short stacking energy: -132.358 Base-Backbone interact. energy: -0.138 local terms energy: -122.828638 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -35.008 Dist. restrs. and SS energy: 8.626 (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: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -608.522299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.522299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.651675 (E_RNA) where: Base-Base interactions energy: -446.893 where: short stacking energy: -175.926 Base-Backbone interact. energy: -0.127 local terms energy: -161.631593 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -50.739 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: 98 Temperature: 0.950000 Total energy: -613.839022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.839022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.158640 (E_RNA) where: Base-Base interactions energy: -448.494 where: short stacking energy: -175.175 Base-Backbone interact. energy: -0.009 local terms energy: -165.654984 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -51.748 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: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -594.049609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.049609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.165981 (E_RNA) where: Base-Base interactions energy: -431.424 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.001 local terms energy: -162.740925 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -576.899039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.899039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.378349 (E_RNA) where: Base-Base interactions energy: -421.133 where: short stacking energy: -158.728 Base-Backbone interact. energy: -0.022 local terms energy: -156.250443 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -539.138299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.138299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.860386 (E_RNA) where: Base-Base interactions energy: -396.862 where: short stacking energy: -146.405 Base-Backbone interact. energy: -0.009 local terms energy: -142.988841 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -39.869 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: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -541.027235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.027235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.187618 (E_RNA) where: Base-Base interactions energy: -401.874 where: short stacking energy: -153.379 Base-Backbone interact. energy: -0.238 local terms energy: -139.076319 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -41.728 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: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -542.629249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.629249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.006063 (E_RNA) where: Base-Base interactions energy: -393.064 where: short stacking energy: -150.352 Base-Backbone interact. energy: -1.953 local terms energy: -147.989667 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -40.803 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: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -469.214326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.214326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.860171 (E_RNA) where: Base-Base interactions energy: -347.501 where: short stacking energy: -133.523 Base-Backbone interact. energy: 0.584 local terms energy: -132.942810 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -33.052 Dist. restrs. and SS energy: 10.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -512.450265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.450265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.914655 (E_RNA) where: Base-Base interactions energy: -386.137 where: short stacking energy: -144.572 Base-Backbone interact. energy: -0.539 local terms energy: -129.238457 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -42.534 Dist. restrs. and SS energy: 3.464 (S_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: -437.076541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.076541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.804540 (E_RNA) where: Base-Base interactions energy: -331.042 where: short stacking energy: -130.435 Base-Backbone interact. energy: -0.975 local terms energy: -115.788246 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 10.728 (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: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -599.708095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.708095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.917726 (E_RNA) where: Base-Base interactions energy: -448.336 where: short stacking energy: -174.447 Base-Backbone interact. energy: -0.002 local terms energy: -151.580224 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -612.261324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.261324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.445026 (E_RNA) where: Base-Base interactions energy: -449.403 where: short stacking energy: -174.675 Base-Backbone interact. energy: -0.004 local terms energy: -163.037929 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -51.331 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: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -599.747859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.747859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.887885 (E_RNA) where: Base-Base interactions energy: -436.495 where: short stacking energy: -164.161 Base-Backbone interact. energy: 0.244 local terms energy: -164.003565 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -556.643367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.643367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.939699 (E_RNA) where: Base-Base interactions energy: -406.413 where: short stacking energy: -152.776 Base-Backbone interact. energy: -0.027 local terms energy: -150.499442 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -578.576382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.576382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.872745 (E_RNA) where: Base-Base interactions energy: -428.417 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.101 local terms energy: -150.354849 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -512.379493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.379493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.862128 (E_RNA) where: Base-Base interactions energy: -372.631 where: short stacking energy: -126.863 Base-Backbone interact. energy: 0.759 local terms energy: -145.990120 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -517.831746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.831746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.700169 (E_RNA) where: Base-Base interactions energy: -388.074 where: short stacking energy: -138.646 Base-Backbone interact. energy: -0.276 local terms energy: -130.350113 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -506.319332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.319332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.405975 (E_RNA) where: Base-Base interactions energy: -388.365 where: short stacking energy: -150.106 Base-Backbone interact. energy: 2.172 local terms energy: -124.212539 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -12.241 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -474.315178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.315178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.187469 (E_RNA) where: Base-Base interactions energy: -344.610 where: short stacking energy: -129.505 Base-Backbone interact. energy: -0.081 local terms energy: -138.496247 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 8.872 (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: 99 Temperature: 1.350000 Total energy: -428.101987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.101987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.462900 (E_RNA) where: Base-Base interactions energy: -324.961 where: short stacking energy: -119.484 Base-Backbone interact. energy: -0.248 local terms energy: -112.253275 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -31.971 Dist. restrs. and SS energy: 9.361 (S_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: 100 Temperature: 0.900000 Total energy: -607.898021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.898021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.043858 (E_RNA) where: Base-Base interactions energy: -440.698 where: short stacking energy: -173.093 Base-Backbone interact. energy: -0.002 local terms energy: -167.344078 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -52.666 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -590.170770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.170770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.370173 (E_RNA) where: Base-Base interactions energy: -434.885 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.001 local terms energy: -155.484668 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -596.798560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.798560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.223022 (E_RNA) where: Base-Base interactions energy: -436.191 where: short stacking energy: -170.011 Base-Backbone interact. energy: -0.239 local terms energy: -160.793217 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -50.043 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: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -551.720753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.720753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.169594 (E_RNA) where: Base-Base interactions energy: -406.381 where: short stacking energy: -153.304 Base-Backbone interact. energy: -0.105 local terms energy: -145.683639 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -42.193 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: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -579.449473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.449473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.695097 (E_RNA) where: Base-Base interactions energy: -416.835 where: short stacking energy: -157.044 Base-Backbone interact. energy: -0.017 local terms energy: -162.843684 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -536.566568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.566568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.881624 (E_RNA) where: Base-Base interactions energy: -400.468 where: short stacking energy: -151.593 Base-Backbone interact. energy: 2.073 local terms energy: -138.486277 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -522.043088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.043088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.106602 (E_RNA) where: Base-Base interactions energy: -386.924 where: short stacking energy: -143.688 Base-Backbone interact. energy: -1.110 local terms energy: -135.072017 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -483.828242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.828242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.499177 (E_RNA) where: Base-Base interactions energy: -348.414 where: short stacking energy: -132.015 Base-Backbone interact. energy: 1.078 local terms energy: -139.162488 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -482.911976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.911976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.833316 (E_RNA) where: Base-Base interactions energy: -369.929 where: short stacking energy: -135.632 Base-Backbone interact. energy: 1.963 local terms energy: -123.867233 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 8.921 (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: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -454.437387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.437387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.756746 (E_RNA) where: Base-Base interactions energy: -343.152 where: short stacking energy: -117.519 Base-Backbone interact. energy: -0.131 local terms energy: -121.473610 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: 10.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -617.674663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.674663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.722094 (E_RNA) where: Base-Base interactions energy: -448.317 where: short stacking energy: -175.161 Base-Backbone interact. energy: -0.004 local terms energy: -169.401130 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -50.332 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: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -609.075165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.075165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.196459 (E_RNA) where: Base-Base interactions energy: -440.985 where: short stacking energy: -175.256 Base-Backbone interact. energy: -0.002 local terms energy: -168.210120 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -52.749 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -589.723021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.723021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.007798 (E_RNA) where: Base-Base interactions energy: -439.118 where: short stacking energy: -171.338 Base-Backbone interact. energy: -0.042 local terms energy: -150.847849 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -584.914757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.914757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.179049 (E_RNA) where: Base-Base interactions energy: -429.443 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.004 local terms energy: -155.731513 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -556.097955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.097955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.354601 (E_RNA) where: Base-Base interactions energy: -408.342 where: short stacking energy: -151.827 Base-Backbone interact. energy: -0.023 local terms energy: -147.990036 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -42.896 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: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -530.187171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.187171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.957977 (E_RNA) where: Base-Base interactions energy: -394.952 where: short stacking energy: -148.720 Base-Backbone interact. energy: -0.675 local terms energy: -135.330980 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -38.749 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: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -524.269215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.269215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.584104 (E_RNA) where: Base-Base interactions energy: -391.647 where: short stacking energy: -146.739 Base-Backbone interact. energy: 0.251 local terms energy: -133.188934 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -39.727 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: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -462.448885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.448885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.169095 (E_RNA) where: Base-Base interactions energy: -334.825 where: short stacking energy: -130.232 Base-Backbone interact. energy: -0.605 local terms energy: -141.739210 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 14.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -481.937996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.937996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.414045 (E_RNA) where: Base-Base interactions energy: -376.817 where: short stacking energy: -144.532 Base-Backbone interact. energy: -0.596 local terms energy: -109.000954 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -462.092811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.092811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.001394 (E_RNA) where: Base-Base interactions energy: -345.448 where: short stacking energy: -133.125 Base-Backbone interact. energy: -1.117 local terms energy: -125.436509 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: 9.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -607.785858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.785858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.349108 (E_RNA) where: Base-Base interactions energy: -439.784 where: short stacking energy: -173.876 Base-Backbone interact. energy: -0.000 local terms energy: -168.564329 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -48.728 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: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -609.488765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.488765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.654744 (E_RNA) where: Base-Base interactions energy: -438.977 where: short stacking energy: -170.479 Base-Backbone interact. energy: -0.001 local terms energy: -170.677032 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -52.686 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -584.790342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.790342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.976080 (E_RNA) where: Base-Base interactions energy: -432.312 where: short stacking energy: -167.665 Base-Backbone interact. energy: 0.135 local terms energy: -152.799177 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -49.256 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: 102 Temperature: 1.050000 Total energy: -588.052074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.052074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.442568 (E_RNA) where: Base-Base interactions energy: -439.778 where: short stacking energy: -170.733 Base-Backbone interact. energy: -0.002 local terms energy: -148.662242 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -50.685 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: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -543.213789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.213789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.711178 (E_RNA) where: Base-Base interactions energy: -398.623 where: short stacking energy: -154.168 Base-Backbone interact. energy: -0.591 local terms energy: -144.497490 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -39.940 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: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -541.114938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.114938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.205026 (E_RNA) where: Base-Base interactions energy: -398.325 where: short stacking energy: -150.255 Base-Backbone interact. energy: 1.219 local terms energy: -145.098783 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -509.443844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.443844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.696349 (E_RNA) where: Base-Base interactions energy: -379.726 where: short stacking energy: -141.472 Base-Backbone interact. energy: 1.495 local terms energy: -131.464696 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -41.024 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: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -471.577633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.577633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.438496 (E_RNA) where: Base-Base interactions energy: -352.887 where: short stacking energy: -131.145 Base-Backbone interact. energy: 2.557 local terms energy: -132.108663 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 10.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -460.038257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.038257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.237458 (E_RNA) where: Base-Base interactions energy: -346.447 where: short stacking energy: -135.139 Base-Backbone interact. energy: 1.181 local terms energy: -122.971710 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -10.872 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 8.199 (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: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -472.403296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.403296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.612973 (E_RNA) where: Base-Base interactions energy: -354.674 where: short stacking energy: -129.888 Base-Backbone interact. energy: 1.436 local terms energy: -125.374504 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -612.323568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.323568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.378251 (E_RNA) where: Base-Base interactions energy: -444.611 where: short stacking energy: -171.726 Base-Backbone interact. energy: -0.168 local terms energy: -168.168991 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -52.955 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -593.960086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.960086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.994893 (E_RNA) where: Base-Base interactions energy: -434.465 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.127 local terms energy: -159.402989 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -600.606724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.606724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.660564 (E_RNA) where: Base-Base interactions energy: -436.112 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.578 local terms energy: -163.970474 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -49.266 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: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -556.399492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.399492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.648191 (E_RNA) where: Base-Base interactions energy: -407.170 where: short stacking energy: -149.765 Base-Backbone interact. energy: -0.339 local terms energy: -149.139133 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -589.555708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.555708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.118308 (E_RNA) where: Base-Base interactions energy: -424.209 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.238 local terms energy: -165.670882 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -538.690010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.690010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.612266 (E_RNA) where: Base-Base interactions energy: -402.023 where: short stacking energy: -150.740 Base-Backbone interact. energy: 2.795 local terms energy: -140.383870 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -514.389817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.389817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.879353 (E_RNA) where: Base-Base interactions energy: -396.175 where: short stacking energy: -152.582 Base-Backbone interact. energy: 0.597 local terms energy: -119.301437 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -35.479 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: 103 Temperature: 1.250000 Total energy: -479.398635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.398635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.810925 (E_RNA) where: Base-Base interactions energy: -368.511 where: short stacking energy: -137.166 Base-Backbone interact. energy: -0.231 local terms energy: -120.068537 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 9.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -463.554753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.554753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.754144 (E_RNA) where: Base-Base interactions energy: -338.643 where: short stacking energy: -126.793 Base-Backbone interact. energy: -0.685 local terms energy: -135.426531 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 11.199 (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: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -470.025341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.025341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.632850 (E_RNA) where: Base-Base interactions energy: -363.965 where: short stacking energy: -130.848 Base-Backbone interact. energy: 0.158 local terms energy: -109.826224 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -598.993718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.993718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.169987 (E_RNA) where: Base-Base interactions energy: -440.246 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.039 local terms energy: -159.620033 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -604.008919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.008919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.332289 (E_RNA) where: Base-Base interactions energy: -440.421 where: short stacking energy: -168.608 Base-Backbone interact. energy: -0.001 local terms energy: -163.910188 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -50.354 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: 104 Temperature: 1.000000 Total energy: -596.129691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.129691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.500883 (E_RNA) where: Base-Base interactions energy: -436.393 where: short stacking energy: -168.045 Base-Backbone interact. energy: -0.001 local terms energy: -160.107669 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -48.300 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: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -562.425099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.425099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.698669 (E_RNA) where: Base-Base interactions energy: -418.275 where: short stacking energy: -153.908 Base-Backbone interact. energy: -0.108 local terms energy: -144.315479 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -40.321 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: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -587.172749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.172749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.268891 (E_RNA) where: Base-Base interactions energy: -430.092 where: short stacking energy: -163.136 Base-Backbone interact. energy: -0.001 local terms energy: -157.176201 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -49.138 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: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -529.528393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.528393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.378487 (E_RNA) where: Base-Base interactions energy: -390.616 where: short stacking energy: -140.645 Base-Backbone interact. energy: -0.476 local terms energy: -139.286061 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -489.457121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.457121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.026427 (E_RNA) where: Base-Base interactions energy: -370.386 where: short stacking energy: -137.160 Base-Backbone interact. energy: 2.920 local terms energy: -128.560040 where: bonds (distance) C4'-P energy: -10.535 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 6.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -520.721530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.721530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.762809 (E_RNA) where: Base-Base interactions energy: -391.889 where: short stacking energy: -148.181 Base-Backbone interact. energy: 0.526 local terms energy: -131.399346 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -466.653460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.653460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.329653 (E_RNA) where: Base-Base interactions energy: -345.366 where: short stacking energy: -128.734 Base-Backbone interact. energy: -1.535 local terms energy: -129.428250 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 9.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -483.329906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.329906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.239993 (E_RNA) where: Base-Base interactions energy: -371.707 where: short stacking energy: -131.801 Base-Backbone interact. energy: 0.035 local terms energy: -115.567322 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -609.852405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.852405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.891724 (E_RNA) where: Base-Base interactions energy: -447.635 where: short stacking energy: -169.070 Base-Backbone interact. energy: -0.001 local terms energy: -162.996759 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -605.496219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.496219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.676235 (E_RNA) where: Base-Base interactions energy: -444.451 where: short stacking energy: -172.137 Base-Backbone interact. energy: -0.001 local terms energy: -161.225085 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -51.021 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: 105 Temperature: 1.000000 Total energy: -592.334581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.334581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.779703 (E_RNA) where: Base-Base interactions energy: -432.032 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.015 local terms energy: -160.732686 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -588.817678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.817678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.236681 (E_RNA) where: Base-Base interactions energy: -425.614 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.000 local terms energy: -163.622434 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -564.236277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.236277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.716295 (E_RNA) where: Base-Base interactions energy: -420.669 where: short stacking energy: -164.486 Base-Backbone interact. energy: 2.438 local terms energy: -146.485830 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -41.091 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: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -539.153831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.153831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.696504 (E_RNA) where: Base-Base interactions energy: -393.630 where: short stacking energy: -147.625 Base-Backbone interact. energy: 0.298 local terms energy: -146.364805 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -483.689121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.689121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.913961 (E_RNA) where: Base-Base interactions energy: -362.134 where: short stacking energy: -138.373 Base-Backbone interact. energy: 1.238 local terms energy: -136.017800 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -41.431 Dist. restrs. and SS energy: 13.225 (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: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -517.116622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.116622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.351476 (E_RNA) where: Base-Base interactions energy: -382.961 where: short stacking energy: -141.150 Base-Backbone interact. energy: -1.236 local terms energy: -133.154743 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -38.113 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: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -476.937020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.937020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.097412 (E_RNA) where: Base-Base interactions energy: -354.553 where: short stacking energy: -133.240 Base-Backbone interact. energy: -1.746 local terms energy: -129.798308 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 9.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -479.563719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.563719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.955352 (E_RNA) where: Base-Base interactions energy: -365.432 where: short stacking energy: -141.473 Base-Backbone interact. energy: -0.606 local terms energy: -115.917942 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -605.923587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.923587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.102675 (E_RNA) where: Base-Base interactions energy: -438.381 where: short stacking energy: -168.095 Base-Backbone interact. energy: -0.001 local terms energy: -167.720557 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -51.565 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: 106 Temperature: 0.950000 Total energy: -600.562758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.562758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.716201 (E_RNA) where: Base-Base interactions energy: -451.800 where: short stacking energy: -172.672 Base-Backbone interact. energy: -0.159 local terms energy: -148.972210 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -598.289192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.289192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.519564 (E_RNA) where: Base-Base interactions energy: -443.400 where: short stacking energy: -174.186 Base-Backbone interact. energy: -0.001 local terms energy: -155.118729 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -49.747 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: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -588.938368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.938368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.256787 (E_RNA) where: Base-Base interactions energy: -440.851 where: short stacking energy: -169.506 Base-Backbone interact. energy: -0.000 local terms energy: -150.049628 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -547.794039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.794039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.571735 (E_RNA) where: Base-Base interactions energy: -402.430 where: short stacking energy: -148.485 Base-Backbone interact. energy: 2.737 local terms energy: -148.879160 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -535.390413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.390413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.934186 (E_RNA) where: Base-Base interactions energy: -398.435 where: short stacking energy: -144.361 Base-Backbone interact. energy: 0.628 local terms energy: -138.127248 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -527.577483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.577483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.716738 (E_RNA) where: Base-Base interactions energy: -395.896 where: short stacking energy: -141.062 Base-Backbone interact. energy: 2.531 local terms energy: -135.351819 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -492.975090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.975090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.269911 (E_RNA) where: Base-Base interactions energy: -368.280 where: short stacking energy: -143.386 Base-Backbone interact. energy: -0.331 local terms energy: -133.658804 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -42.351 Dist. restrs. and SS energy: 9.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -502.747510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.747510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.251907 (E_RNA) where: Base-Base interactions energy: -372.852 where: short stacking energy: -138.986 Base-Backbone interact. energy: 1.651 local terms energy: -133.050912 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -468.725344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.725344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.284715 (E_RNA) where: Base-Base interactions energy: -353.488 where: short stacking energy: -132.519 Base-Backbone interact. energy: 0.451 local terms energy: -123.247399 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 7.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -613.572218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.572218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.751615 (E_RNA) where: Base-Base interactions energy: -445.740 where: short stacking energy: -174.691 Base-Backbone interact. energy: -0.005 local terms energy: -168.005984 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -52.090 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: 107 Temperature: 0.950000 Total energy: -598.845838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.845838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.047525 (E_RNA) where: Base-Base interactions energy: -438.683 where: short stacking energy: -171.434 Base-Backbone interact. energy: -0.005 local terms energy: -161.754006 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -600.077700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.077700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.205757 (E_RNA) where: Base-Base interactions energy: -443.030 where: short stacking energy: -172.596 Base-Backbone interact. energy: -0.001 local terms energy: -157.175039 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -52.253 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: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -584.932143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.932143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.189562 (E_RNA) where: Base-Base interactions energy: -434.306 where: short stacking energy: -168.310 Base-Backbone interact. energy: -0.125 local terms energy: -150.758530 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -544.768396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.768396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.847807 (E_RNA) where: Base-Base interactions energy: -403.602 where: short stacking energy: -147.616 Base-Backbone interact. energy: 0.461 local terms energy: -141.706810 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -534.703401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.703401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.110396 (E_RNA) where: Base-Base interactions energy: -391.813 where: short stacking energy: -144.492 Base-Backbone interact. energy: 1.528 local terms energy: -144.826231 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -525.100310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.100310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.686689 (E_RNA) where: Base-Base interactions energy: -392.006 where: short stacking energy: -139.059 Base-Backbone interact. energy: 1.473 local terms energy: -135.153408 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -41.346 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: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -521.976738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.976738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.713503 (E_RNA) where: Base-Base interactions energy: -399.876 where: short stacking energy: -144.486 Base-Backbone interact. energy: -0.556 local terms energy: -122.281636 where: bonds (distance) C4'-P energy: -11.559 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -42.251 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: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -440.464749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.464749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.998568 (E_RNA) where: Base-Base interactions energy: -338.728 where: short stacking energy: -127.640 Base-Backbone interact. energy: -0.047 local terms energy: -113.223517 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 11.534 (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: 107 Temperature: 1.350000 Total energy: -464.078642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.078642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.836949 (E_RNA) where: Base-Base interactions energy: -347.090 where: short stacking energy: -134.815 Base-Backbone interact. energy: 1.207 local terms energy: -126.953817 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 8.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -604.719688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.719688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.870054 (E_RNA) where: Base-Base interactions energy: -448.086 where: short stacking energy: -173.986 Base-Backbone interact. energy: -0.002 local terms energy: -156.782718 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -609.702885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.702885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.910339 (E_RNA) where: Base-Base interactions energy: -447.370 where: short stacking energy: -178.149 Base-Backbone interact. energy: -0.241 local terms energy: -162.299213 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -592.119916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.119916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.299541 (E_RNA) where: Base-Base interactions energy: -433.651 where: short stacking energy: -165.318 Base-Backbone interact. energy: -0.003 local terms energy: -158.645571 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -589.551055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.551055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.734932 (E_RNA) where: Base-Base interactions energy: -436.355 where: short stacking energy: -174.596 Base-Backbone interact. energy: -0.003 local terms energy: -153.376928 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -548.809029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.809029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.317149 (E_RNA) where: Base-Base interactions energy: -402.731 where: short stacking energy: -152.646 Base-Backbone interact. energy: 2.958 local terms energy: -149.543534 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -541.028983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.028983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.103164 (E_RNA) where: Base-Base interactions energy: -404.751 where: short stacking energy: -152.052 Base-Backbone interact. energy: -0.055 local terms energy: -137.297333 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -534.411234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.411234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.852895 (E_RNA) where: Base-Base interactions energy: -391.494 where: short stacking energy: -145.632 Base-Backbone interact. energy: 1.181 local terms energy: -144.539990 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -39.152 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: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -512.087840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.087840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.697552 (E_RNA) where: Base-Base interactions energy: -382.589 where: short stacking energy: -144.861 Base-Backbone interact. energy: 0.711 local terms energy: -130.819543 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -40.291 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: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -482.466218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.466218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.929516 (E_RNA) where: Base-Base interactions energy: -352.190 where: short stacking energy: -131.897 Base-Backbone interact. energy: 0.481 local terms energy: -139.221137 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 8.463 (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: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -442.017520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.017520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.964624 (E_RNA) where: Base-Base interactions energy: -317.171 where: short stacking energy: -115.588 Base-Backbone interact. energy: -0.261 local terms energy: -131.532298 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -603.304334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.304334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.320179 (E_RNA) where: Base-Base interactions energy: -448.509 where: short stacking energy: -171.516 Base-Backbone interact. energy: -0.127 local terms energy: -154.684156 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -609.971770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.971770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.138861 (E_RNA) where: Base-Base interactions energy: -444.485 where: short stacking energy: -172.454 Base-Backbone interact. energy: -0.001 local terms energy: -165.652030 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -51.891 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: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -599.695881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.695881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.748503 (E_RNA) where: Base-Base interactions energy: -448.250 where: short stacking energy: -171.685 Base-Backbone interact. energy: -0.001 local terms energy: -151.496665 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -582.800235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.800235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.908738 (E_RNA) where: Base-Base interactions energy: -438.932 where: short stacking energy: -170.206 Base-Backbone interact. energy: -0.241 local terms energy: -143.735152 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -51.486 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: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -544.679427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.679427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.621627 (E_RNA) where: Base-Base interactions energy: -407.327 where: short stacking energy: -159.072 Base-Backbone interact. energy: 2.254 local terms energy: -140.549068 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -40.796 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: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -534.378644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.378644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.893427 (E_RNA) where: Base-Base interactions energy: -396.665 where: short stacking energy: -144.327 Base-Backbone interact. energy: -0.197 local terms energy: -138.030788 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -532.839694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.839694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.500125 (E_RNA) where: Base-Base interactions energy: -389.029 where: short stacking energy: -140.964 Base-Backbone interact. energy: 1.080 local terms energy: -145.551425 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -41.590 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: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -524.664134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.664134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.453444 (E_RNA) where: Base-Base interactions energy: -387.432 where: short stacking energy: -143.238 Base-Backbone interact. energy: 2.030 local terms energy: -140.051963 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -40.533 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: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -504.405269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.405269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.846349 (E_RNA) where: Base-Base interactions energy: -373.403 where: short stacking energy: -137.499 Base-Backbone interact. energy: -0.527 local terms energy: -139.916210 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -36.647 Dist. restrs. and SS energy: 9.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -444.817608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.817608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.280602 (E_RNA) where: Base-Base interactions energy: -328.638 where: short stacking energy: -120.378 Base-Backbone interact. energy: -0.213 local terms energy: -124.429678 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -32.890 Dist. restrs. and SS energy: 8.463 (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: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -600.726720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.726720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.776135 (E_RNA) where: Base-Base interactions energy: -436.884 where: short stacking energy: -171.295 Base-Backbone interact. energy: -0.003 local terms energy: -163.889119 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -599.732033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.732033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.016054 (E_RNA) where: Base-Base interactions energy: -441.819 where: short stacking energy: -174.844 Base-Backbone interact. energy: -0.001 local terms energy: -161.193410 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.997 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -586.663964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.663964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.235470 (E_RNA) where: Base-Base interactions energy: -434.517 where: short stacking energy: -168.803 Base-Backbone interact. energy: -0.177 local terms energy: -152.541480 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -584.432888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.432888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.670142 (E_RNA) where: Base-Base interactions energy: -429.762 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.042 local terms energy: -154.866547 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -51.588 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: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -544.407870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.407870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.766179 (E_RNA) where: Base-Base interactions energy: -401.305 where: short stacking energy: -146.543 Base-Backbone interact. energy: -0.851 local terms energy: -142.610015 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -41.707 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: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -518.005968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.005968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.415236 (E_RNA) where: Base-Base interactions energy: -387.885 where: short stacking energy: -151.416 Base-Backbone interact. energy: -1.187 local terms energy: -130.343601 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -39.805 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: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -524.832462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.832462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.695154 (E_RNA) where: Base-Base interactions energy: -386.585 where: short stacking energy: -144.507 Base-Backbone interact. energy: 2.652 local terms energy: -142.761398 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -533.682285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.682285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.181140 (E_RNA) where: Base-Base interactions energy: -406.256 where: short stacking energy: -150.625 Base-Backbone interact. energy: 1.193 local terms energy: -129.118488 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -42.659 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: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -487.905099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.905099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.267895 (E_RNA) where: Base-Base interactions energy: -358.202 where: short stacking energy: -134.426 Base-Backbone interact. energy: -0.761 local terms energy: -137.304926 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 8.363 (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: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -409.025124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.025124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.546850 (E_RNA) where: Base-Base interactions energy: -311.779 where: short stacking energy: -116.875 Base-Backbone interact. energy: -0.126 local terms energy: -105.642521 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -9.968 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -33.340 Dist. restrs. and SS energy: 8.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -609.928630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.928630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.389326 (E_RNA) where: Base-Base interactions energy: -444.247 where: short stacking energy: -171.436 Base-Backbone interact. energy: -0.005 local terms energy: -166.137205 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -48.184 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: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -612.961187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.961187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.081069 (E_RNA) where: Base-Base interactions energy: -444.821 where: short stacking energy: -170.394 Base-Backbone interact. energy: -0.013 local terms energy: -170.606977 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.360 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -590.953113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.953113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.012892 (E_RNA) where: Base-Base interactions energy: -435.957 where: short stacking energy: -164.698 Base-Backbone interact. energy: -0.001 local terms energy: -155.054330 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -542.139176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.139176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.210844 (E_RNA) where: Base-Base interactions energy: -407.438 where: short stacking energy: -152.583 Base-Backbone interact. energy: 2.135 local terms energy: -136.907200 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -577.758276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.758276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.917712 (E_RNA) where: Base-Base interactions energy: -428.378 where: short stacking energy: -166.801 Base-Backbone interact. energy: -0.012 local terms energy: -149.528192 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -49.548 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: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -531.835813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.835813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.781350 (E_RNA) where: Base-Base interactions energy: -387.521 where: short stacking energy: -141.221 Base-Backbone interact. energy: -0.426 local terms energy: -145.562622 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -523.792476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.792476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.241862 (E_RNA) where: Base-Base interactions energy: -387.255 where: short stacking energy: -143.260 Base-Backbone interact. energy: 1.057 local terms energy: -138.043558 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -41.625 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: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -492.491790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.491790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.191495 (E_RNA) where: Base-Base interactions energy: -360.002 where: short stacking energy: -138.630 Base-Backbone interact. energy: -0.857 local terms energy: -141.332678 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 9.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -522.308078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.308078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.431108 (E_RNA) where: Base-Base interactions energy: -394.748 where: short stacking energy: -139.593 Base-Backbone interact. energy: 3.288 local terms energy: -131.971451 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -417.022371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.022371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.141293 (E_RNA) where: Base-Base interactions energy: -312.298 where: short stacking energy: -121.436 Base-Backbone interact. energy: 0.528 local terms energy: -110.371432 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -33.079 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -614.774347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.774347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.982806 (E_RNA) where: Base-Base interactions energy: -443.998 where: short stacking energy: -175.734 Base-Backbone interact. energy: -0.005 local terms energy: -170.980221 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -598.642302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.642302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.034970 (E_RNA) where: Base-Base interactions energy: -434.570 where: short stacking energy: -169.198 Base-Backbone interact. energy: -0.000 local terms energy: -164.464057 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -595.990055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.990055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.443797 (E_RNA) where: Base-Base interactions energy: -434.552 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.010 local terms energy: -161.881857 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -50.177 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: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -551.384369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.384369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.348365 (E_RNA) where: Base-Base interactions energy: -407.914 where: short stacking energy: -152.725 Base-Backbone interact. energy: 1.248 local terms energy: -145.682631 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -585.372198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.372198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.649005 (E_RNA) where: Base-Base interactions energy: -425.399 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.051 local terms energy: -160.198450 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -556.863026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.863026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.485732 (E_RNA) where: Base-Base interactions energy: -415.060 where: short stacking energy: -160.516 Base-Backbone interact. energy: 0.652 local terms energy: -143.077233 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -501.040417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.040417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.105468 (E_RNA) where: Base-Base interactions energy: -381.257 where: short stacking energy: -147.489 Base-Backbone interact. energy: -0.566 local terms energy: -127.282908 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 8.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -502.972835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.972835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.470540 (E_RNA) where: Base-Base interactions energy: -379.888 where: short stacking energy: -144.418 Base-Backbone interact. energy: 0.498 local terms energy: -124.080255 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -500.157715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.157715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.222157 (E_RNA) where: Base-Base interactions energy: -371.700 where: short stacking energy: -143.072 Base-Backbone interact. energy: -0.719 local terms energy: -130.803384 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 3.064 (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: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -452.721082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.721082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.089973 (E_RNA) where: Base-Base interactions energy: -333.809 where: short stacking energy: -122.157 Base-Backbone interact. energy: -0.521 local terms energy: -127.760161 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 9.369 (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: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -608.781969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.781969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.926830 (E_RNA) where: Base-Base interactions energy: -438.658 where: short stacking energy: -173.548 Base-Backbone interact. energy: 0.582 local terms energy: -170.851041 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -51.887 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: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -599.883305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.883305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.054783 (E_RNA) where: Base-Base interactions energy: -437.183 where: short stacking energy: -171.745 Base-Backbone interact. energy: -0.000 local terms energy: -162.871037 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -47.662 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: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -592.493695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.493695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.944065 (E_RNA) where: Base-Base interactions energy: -437.252 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.002 local terms energy: -155.690161 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -585.362293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.362293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.528295 (E_RNA) where: Base-Base interactions energy: -430.998 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.001 local terms energy: -154.528750 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -542.837024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.837024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.010529 (E_RNA) where: Base-Base interactions energy: -412.326 where: short stacking energy: -152.436 Base-Backbone interact. energy: 3.327 local terms energy: -134.011976 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -42.524 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: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -556.177221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.177221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.631617 (E_RNA) where: Base-Base interactions energy: -411.500 where: short stacking energy: -155.690 Base-Backbone interact. energy: -0.263 local terms energy: -144.868114 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -501.371719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.371719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.254723 (E_RNA) where: Base-Base interactions energy: -374.975 where: short stacking energy: -141.694 Base-Backbone interact. energy: 0.094 local terms energy: -136.373476 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 9.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -534.136668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.136668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.299483 (E_RNA) where: Base-Base interactions energy: -406.315 where: short stacking energy: -153.242 Base-Backbone interact. energy: 1.204 local terms energy: -130.188617 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -488.526862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.526862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.714767 (E_RNA) where: Base-Base interactions energy: -360.485 where: short stacking energy: -132.292 Base-Backbone interact. energy: -0.433 local terms energy: -131.796552 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 4.188 (S_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: 113 Temperature: 1.350000 Total energy: -457.451782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.451782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.552257 (E_RNA) where: Base-Base interactions energy: -340.711 where: short stacking energy: -130.476 Base-Backbone interact. energy: 0.519 local terms energy: -126.360578 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 9.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -607.975761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.975761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.307494 (E_RNA) where: Base-Base interactions energy: -439.338 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.042 local terms energy: -170.291955 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -52.525 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -601.035801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.035801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.175361 (E_RNA) where: Base-Base interactions energy: -441.741 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.003 local terms energy: -159.431123 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -50.106 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: 114 Temperature: 1.000000 Total energy: -586.118062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.118062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.638857 (E_RNA) where: Base-Base interactions energy: -434.026 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.001 local terms energy: -152.611746 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -49.106 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: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -579.975085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.975085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.215767 (E_RNA) where: Base-Base interactions energy: -422.784 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.129 local terms energy: -157.303097 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -48.768 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: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -551.359257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.359257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.647034 (E_RNA) where: Base-Base interactions energy: -396.664 where: short stacking energy: -142.611 Base-Backbone interact. energy: -0.617 local terms energy: -154.366303 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -41.737 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -507.561411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.561411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.493279 (E_RNA) where: Base-Base interactions energy: -381.587 where: short stacking energy: -136.322 Base-Backbone interact. energy: 2.325 local terms energy: -130.230787 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -529.302613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.302613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.626183 (E_RNA) where: Base-Base interactions energy: -394.011 where: short stacking energy: -148.245 Base-Backbone interact. energy: 0.360 local terms energy: -135.975353 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -517.083941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.083941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.260052 (E_RNA) where: Base-Base interactions energy: -374.324 where: short stacking energy: -139.819 Base-Backbone interact. energy: -0.592 local terms energy: -149.344354 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 7.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -493.233266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.233266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.828876 (E_RNA) where: Base-Base interactions energy: -357.617 where: short stacking energy: -136.500 Base-Backbone interact. energy: -0.091 local terms energy: -139.121455 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -44.020 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -478.668151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.668151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.262754 (E_RNA) where: Base-Base interactions energy: -365.371 where: short stacking energy: -140.221 Base-Backbone interact. energy: 0.777 local terms energy: -117.668155 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -604.113404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.113404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.348004 (E_RNA) where: Base-Base interactions energy: -438.920 where: short stacking energy: -172.156 Base-Backbone interact. energy: -0.046 local terms energy: -165.849118 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -594.794003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.794003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.953972 (E_RNA) where: Base-Base interactions energy: -436.362 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.003 local terms energy: -158.589096 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -48.621 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: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -591.687975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.687975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.828028 (E_RNA) where: Base-Base interactions energy: -440.983 where: short stacking energy: -169.958 Base-Backbone interact. energy: -0.313 local terms energy: -150.531931 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -50.344 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: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -582.800409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.800409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.995633 (E_RNA) where: Base-Base interactions energy: -430.290 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.002 local terms energy: -152.704296 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -50.249 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: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -551.244039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.244039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.458262 (E_RNA) where: Base-Base interactions energy: -419.428 where: short stacking energy: -160.169 Base-Backbone interact. energy: 0.067 local terms energy: -132.096965 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -556.629508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.629508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.744214 (E_RNA) where: Base-Base interactions energy: -407.725 where: short stacking energy: -152.616 Base-Backbone interact. energy: -0.365 local terms energy: -148.653639 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -507.392397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.392397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.967210 (E_RNA) where: Base-Base interactions energy: -374.860 where: short stacking energy: -136.551 Base-Backbone interact. energy: 0.123 local terms energy: -138.229916 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -490.053050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.053050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.569562 (E_RNA) where: Base-Base interactions energy: -359.319 where: short stacking energy: -139.979 Base-Backbone interact. energy: 0.003 local terms energy: -134.253474 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -479.371360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.371360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.787067 (E_RNA) where: Base-Base interactions energy: -353.751 where: short stacking energy: -137.332 Base-Backbone interact. energy: -0.372 local terms energy: -134.663773 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 9.416 (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: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -487.877369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.877369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.983836 (E_RNA) where: Base-Base interactions energy: -360.310 where: short stacking energy: -131.016 Base-Backbone interact. energy: -1.261 local terms energy: -127.413231 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -40.381 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -601.415393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.415393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.659193 (E_RNA) where: Base-Base interactions energy: -438.936 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.001 local terms energy: -162.722207 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -599.364185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.364185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.479791 (E_RNA) where: Base-Base interactions energy: -445.239 where: short stacking energy: -173.388 Base-Backbone interact. energy: -0.001 local terms energy: -154.240073 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -605.852257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.852257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.995634 (E_RNA) where: Base-Base interactions energy: -450.189 where: short stacking energy: -173.624 Base-Backbone interact. energy: -0.239 local terms energy: -155.568315 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -587.527367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.527367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.767571 (E_RNA) where: Base-Base interactions energy: -430.671 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.004 local terms energy: -157.092174 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -51.384 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: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -559.502251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.502251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.782639 (E_RNA) where: Base-Base interactions energy: -422.776 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.204 local terms energy: -136.803149 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -548.973187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.973187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.716429 (E_RNA) where: Base-Base interactions energy: -417.096 where: short stacking energy: -154.147 Base-Backbone interact. energy: -0.362 local terms energy: -132.258622 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -515.615259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.615259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.124106 (E_RNA) where: Base-Base interactions energy: -377.709 where: short stacking energy: -142.459 Base-Backbone interact. energy: -0.614 local terms energy: -138.801260 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 1.509 (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: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -507.093393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.093393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.542543 (E_RNA) where: Base-Base interactions energy: -388.597 where: short stacking energy: -144.689 Base-Backbone interact. energy: -0.833 local terms energy: -121.111787 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -7.585 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -492.610652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.610652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.467300 (E_RNA) where: Base-Base interactions energy: -373.822 where: short stacking energy: -141.206 Base-Backbone interact. energy: -0.558 local terms energy: -124.086584 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 5.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -451.384598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.384598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.642960 (E_RNA) where: Base-Base interactions energy: -337.273 where: short stacking energy: -132.939 Base-Backbone interact. energy: -0.045 local terms energy: -123.324781 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 9.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -611.009457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.009457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.129614 (E_RNA) where: Base-Base interactions energy: -446.855 where: short stacking energy: -174.441 Base-Backbone interact. energy: -0.002 local terms energy: -164.272574 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -596.204191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.204191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.394763 (E_RNA) where: Base-Base interactions energy: -442.147 where: short stacking energy: -170.651 Base-Backbone interact. energy: -0.632 local terms energy: -153.616205 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -48.203 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: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -597.392737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.392737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.621312 (E_RNA) where: Base-Base interactions energy: -431.329 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.002 local terms energy: -166.290328 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -52.170 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: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -567.072870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.072870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.439284 (E_RNA) where: Base-Base interactions energy: -416.795 where: short stacking energy: -160.810 Base-Backbone interact. energy: 1.075 local terms energy: -151.719919 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -43.579 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: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -585.216664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.216664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.483755 (E_RNA) where: Base-Base interactions energy: -427.912 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.001 local terms energy: -157.570847 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -546.541397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.541397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.709670 (E_RNA) where: Base-Base interactions energy: -415.367 where: short stacking energy: -157.708 Base-Backbone interact. energy: 0.994 local terms energy: -132.336591 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -542.446398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.446398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.805614 (E_RNA) where: Base-Base interactions energy: -398.624 where: short stacking energy: -146.617 Base-Backbone interact. energy: -0.097 local terms energy: -144.084065 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -44.800 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: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -521.731159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.731159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.311460 (E_RNA) where: Base-Base interactions energy: -381.262 where: short stacking energy: -145.306 Base-Backbone interact. energy: 5.439 local terms energy: -146.488660 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -39.676 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: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -489.323332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.323332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.522942 (E_RNA) where: Base-Base interactions energy: -369.812 where: short stacking energy: -141.339 Base-Backbone interact. energy: 3.702 local terms energy: -124.412799 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -38.869 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: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -458.711832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.711832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.105723 (E_RNA) where: Base-Base interactions energy: -363.126 where: short stacking energy: -136.547 Base-Backbone interact. energy: -0.321 local terms energy: -107.658895 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 12.394 (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: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -600.104356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.104356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.237750 (E_RNA) where: Base-Base interactions energy: -435.491 where: short stacking energy: -169.806 Base-Backbone interact. energy: -0.222 local terms energy: -164.524981 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -604.385152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.385152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.484123 (E_RNA) where: Base-Base interactions energy: -438.515 where: short stacking energy: -173.243 Base-Backbone interact. energy: -0.291 local terms energy: -165.678156 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -597.695860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.695860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.954108 (E_RNA) where: Base-Base interactions energy: -439.204 where: short stacking energy: -172.702 Base-Backbone interact. energy: -0.001 local terms energy: -161.027192 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.278 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -566.276014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.276014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.654492 (E_RNA) where: Base-Base interactions energy: -414.775 where: short stacking energy: -153.904 Base-Backbone interact. energy: 2.129 local terms energy: -154.007635 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -43.069 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: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -542.944935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.944935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.259147 (E_RNA) where: Base-Base interactions energy: -399.701 where: short stacking energy: -151.928 Base-Backbone interact. energy: -0.342 local terms energy: -145.838083 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.622 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -569.514086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.514086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.713020 (E_RNA) where: Base-Base interactions energy: -419.332 where: short stacking energy: -158.066 Base-Backbone interact. energy: -0.001 local terms energy: -150.380239 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -51.316 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: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -515.000727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.000727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.269984 (E_RNA) where: Base-Base interactions energy: -383.031 where: short stacking energy: -147.886 Base-Backbone interact. energy: 0.373 local terms energy: -133.611405 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -554.590983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.590983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.906232 (E_RNA) where: Base-Base interactions energy: -408.417 where: short stacking energy: -153.282 Base-Backbone interact. energy: -0.005 local terms energy: -146.484752 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -461.100791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.100791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.271416 (E_RNA) where: Base-Base interactions energy: -344.870 where: short stacking energy: -130.697 Base-Backbone interact. energy: 0.336 local terms energy: -124.737003 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 8.171 (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: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -462.919788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.919788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.807496 (E_RNA) where: Base-Base interactions energy: -345.265 where: short stacking energy: -129.951 Base-Backbone interact. energy: 1.864 local terms energy: -127.406694 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 7.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -605.410794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.410794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.744812 (E_RNA) where: Base-Base interactions energy: -435.737 where: short stacking energy: -163.872 Base-Backbone interact. energy: 0.558 local terms energy: -170.565267 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -606.697047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.697047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.765857 (E_RNA) where: Base-Base interactions energy: -442.607 where: short stacking energy: -174.272 Base-Backbone interact. energy: -0.239 local terms energy: -163.919798 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -52.656 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: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -589.575079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.575079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.799663 (E_RNA) where: Base-Base interactions energy: -442.201 where: short stacking energy: -175.293 Base-Backbone interact. energy: -0.007 local terms energy: -147.591319 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -571.681321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.681321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.217907 (E_RNA) where: Base-Base interactions energy: -422.857 where: short stacking energy: -162.235 Base-Backbone interact. energy: 0.305 local terms energy: -149.666450 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -42.005 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: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -560.606749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.606749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.126616 (E_RNA) where: Base-Base interactions energy: -413.353 where: short stacking energy: -154.217 Base-Backbone interact. energy: -0.443 local terms energy: -147.747538 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -582.286355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.286355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.614843 (E_RNA) where: Base-Base interactions energy: -425.851 where: short stacking energy: -159.118 Base-Backbone interact. energy: -0.001 local terms energy: -156.763006 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -526.190806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.190806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.098803 (E_RNA) where: Base-Base interactions energy: -389.723 where: short stacking energy: -147.663 Base-Backbone interact. energy: -0.960 local terms energy: -136.415911 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -563.414545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.414545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.737644 (E_RNA) where: Base-Base interactions energy: -420.766 where: short stacking energy: -163.271 Base-Backbone interact. energy: -0.011 local terms energy: -142.960784 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -470.106311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.106311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.747118 (E_RNA) where: Base-Base interactions energy: -355.802 where: short stacking energy: -134.378 Base-Backbone interact. energy: 2.393 local terms energy: -126.338645 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 9.641 (S_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: 119 Temperature: 1.350000 Total energy: -487.593856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.593856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.150358 (E_RNA) where: Base-Base interactions energy: -366.170 where: short stacking energy: -137.603 Base-Backbone interact. energy: 1.509 local terms energy: -125.489287 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -609.290000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.290000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.839628 (E_RNA) where: Base-Base interactions energy: -443.059 where: short stacking energy: -174.157 Base-Backbone interact. energy: -0.041 local terms energy: -166.739605 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -599.855663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.855663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.959532 (E_RNA) where: Base-Base interactions energy: -437.649 where: short stacking energy: -167.765 Base-Backbone interact. energy: -0.044 local terms energy: -162.466051 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -571.172199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.172199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.384754 (E_RNA) where: Base-Base interactions energy: -410.314 where: short stacking energy: -156.311 Base-Backbone interact. energy: -0.257 local terms energy: -160.813718 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -44.502 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: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -586.181419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.181419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.251365 (E_RNA) where: Base-Base interactions energy: -431.188 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.003 local terms energy: -155.060313 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -47.314 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: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -592.141165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.141165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.426041 (E_RNA) where: Base-Base interactions energy: -430.394 where: short stacking energy: -165.550 Base-Backbone interact. energy: -0.001 local terms energy: -162.030711 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -550.304220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.304220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.699731 (E_RNA) where: Base-Base interactions energy: -400.043 where: short stacking energy: -146.430 Base-Backbone interact. energy: -0.584 local terms energy: -150.797352 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -568.948041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.948041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.293120 (E_RNA) where: Base-Base interactions energy: -420.208 where: short stacking energy: -153.827 Base-Backbone interact. energy: -0.007 local terms energy: -149.077676 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -48.361 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: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -519.878205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.878205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.122385 (E_RNA) where: Base-Base interactions energy: -389.376 where: short stacking energy: -143.718 Base-Backbone interact. energy: -0.768 local terms energy: -129.978626 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -41.823 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: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -513.999116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.999116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.051112 (E_RNA) where: Base-Base interactions energy: -383.410 where: short stacking energy: -147.139 Base-Backbone interact. energy: 0.684 local terms energy: -132.325635 where: bonds (distance) C4'-P energy: -11.176 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -469.026336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.026336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.382955 (E_RNA) where: Base-Base interactions energy: -356.049 where: short stacking energy: -134.958 Base-Backbone interact. energy: -0.288 local terms energy: -122.046258 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 9.357 (S_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: 121 Temperature: 0.900000 Total energy: -612.309147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.309147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.649682 (E_RNA) where: Base-Base interactions energy: -444.820 where: short stacking energy: -173.442 Base-Backbone interact. energy: -0.005 local terms energy: -168.096626 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: 0.341 (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: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -612.300879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.300879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.545949 (E_RNA) where: Base-Base interactions energy: -447.717 where: short stacking energy: -172.884 Base-Backbone interact. energy: -0.001 local terms energy: -164.828115 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -53.182 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -574.283151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.283151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.751189 (E_RNA) where: Base-Base interactions energy: -427.391 where: short stacking energy: -164.342 Base-Backbone interact. energy: 0.748 local terms energy: -148.108211 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -599.601181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.601181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.876237 (E_RNA) where: Base-Base interactions energy: -438.872 where: short stacking energy: -171.412 Base-Backbone interact. energy: -0.001 local terms energy: -161.003989 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -51.602 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: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -575.043632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.043632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.286325 (E_RNA) where: Base-Base interactions energy: -427.078 where: short stacking energy: -169.461 Base-Backbone interact. energy: -0.004 local terms energy: -148.204454 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -577.590820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.590820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.897216 (E_RNA) where: Base-Base interactions energy: -429.265 where: short stacking energy: -163.818 Base-Backbone interact. energy: -0.000 local terms energy: -148.632154 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -49.667 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: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -546.763197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.763197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.208317 (E_RNA) where: Base-Base interactions energy: -398.149 where: short stacking energy: -143.778 Base-Backbone interact. energy: -0.486 local terms energy: -148.573430 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -507.055454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.055454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.514028 (E_RNA) where: Base-Base interactions energy: -375.786 where: short stacking energy: -132.640 Base-Backbone interact. energy: 0.708 local terms energy: -133.435522 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -501.212605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.212605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.426000 (E_RNA) where: Base-Base interactions energy: -369.162 where: short stacking energy: -134.276 Base-Backbone interact. energy: -0.500 local terms energy: -132.763835 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 1.213 (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: 121 Temperature: 1.350000 Total energy: -472.327484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.327484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.422353 (E_RNA) where: Base-Base interactions energy: -355.833 where: short stacking energy: -135.960 Base-Backbone interact. energy: -0.005 local terms energy: -125.583820 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 9.095 (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: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -609.331745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.331745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.440881 (E_RNA) where: Base-Base interactions energy: -447.129 where: short stacking energy: -174.341 Base-Backbone interact. energy: -0.123 local terms energy: -162.189033 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -51.593 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: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -599.753432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.753432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.988886 (E_RNA) where: Base-Base interactions energy: -434.686 where: short stacking energy: -166.149 Base-Backbone interact. energy: -0.026 local terms energy: -165.276745 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -597.834649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.834649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.018002 (E_RNA) where: Base-Base interactions energy: -435.794 where: short stacking energy: -171.712 Base-Backbone interact. energy: -0.003 local terms energy: -162.221311 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -52.581 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: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -564.836847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.836847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.057402 (E_RNA) where: Base-Base interactions energy: -424.090 where: short stacking energy: -154.236 Base-Backbone interact. energy: 3.155 local terms energy: -144.122945 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -43.238 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: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -588.842089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.842089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.159051 (E_RNA) where: Base-Base interactions energy: -437.387 where: short stacking energy: -168.369 Base-Backbone interact. energy: -0.000 local terms energy: -151.771942 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -48.339 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: 122 Temperature: 1.150000 Total energy: -571.420178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.420178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.742097 (E_RNA) where: Base-Base interactions energy: -422.448 where: short stacking energy: -165.862 Base-Backbone interact. energy: -0.009 local terms energy: -149.284668 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -524.345720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.345720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.671723 (E_RNA) where: Base-Base interactions energy: -403.596 where: short stacking energy: -146.993 Base-Backbone interact. energy: 3.357 local terms energy: -124.433358 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -529.786274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.786274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.657833 (E_RNA) where: Base-Base interactions energy: -394.028 where: short stacking energy: -144.282 Base-Backbone interact. energy: -0.347 local terms energy: -136.282588 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -42.655 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -492.292850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.292850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.861699 (E_RNA) where: Base-Base interactions energy: -367.397 where: short stacking energy: -135.362 Base-Backbone interact. energy: -1.243 local terms energy: -126.221893 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 2.569 (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: 122 Temperature: 1.350000 Total energy: -458.254685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.254685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.355098 (E_RNA) where: Base-Base interactions energy: -351.476 where: short stacking energy: -135.808 Base-Backbone interact. energy: 1.563 local terms energy: -118.106033 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -11.892 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 8.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -603.855478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.855478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.913330 (E_RNA) where: Base-Base interactions energy: -444.282 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.002 local terms energy: -159.629606 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -50.581 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: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -603.654451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.654451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.821361 (E_RNA) where: Base-Base interactions energy: -441.396 where: short stacking energy: -170.129 Base-Backbone interact. energy: -0.002 local terms energy: -162.423636 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -49.761 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: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -592.603871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.603871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.001770 (E_RNA) where: Base-Base interactions energy: -432.615 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.607 local terms energy: -159.779707 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -595.615598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.615598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.872477 (E_RNA) where: Base-Base interactions energy: -437.174 where: short stacking energy: -164.733 Base-Backbone interact. energy: -0.009 local terms energy: -158.689760 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -52.043 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: 123 Temperature: 1.100000 Total energy: -565.193379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.193379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.482581 (E_RNA) where: Base-Base interactions energy: -416.513 where: short stacking energy: -158.468 Base-Backbone interact. energy: -0.667 local terms energy: -148.302233 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -43.602 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: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -530.188346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.188346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.081898 (E_RNA) where: Base-Base interactions energy: -398.144 where: short stacking energy: -148.762 Base-Backbone interact. energy: -0.797 local terms energy: -132.141599 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -39.113 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: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -570.425638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.425638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.850345 (E_RNA) where: Base-Base interactions energy: -414.472 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.576 local terms energy: -155.801821 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -497.280452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.280452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.094131 (E_RNA) where: Base-Base interactions energy: -375.452 where: short stacking energy: -137.452 Base-Backbone interact. energy: 8.683 local terms energy: -133.324916 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -539.666936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.666936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.344096 (E_RNA) where: Base-Base interactions energy: -398.808 where: short stacking energy: -152.085 Base-Backbone interact. energy: -0.397 local terms energy: -141.139423 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -44.165 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: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -448.097499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.097499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.658757 (E_RNA) where: Base-Base interactions energy: -333.731 where: short stacking energy: -119.790 Base-Backbone interact. energy: 0.260 local terms energy: -121.656362 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: 6.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -614.814152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.814152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.978917 (E_RNA) where: Base-Base interactions energy: -445.336 where: short stacking energy: -170.930 Base-Backbone interact. energy: -0.000 local terms energy: -169.643105 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -600.457999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.457999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.021757 (E_RNA) where: Base-Base interactions energy: -435.302 where: short stacking energy: -170.314 Base-Backbone interact. energy: -0.004 local terms energy: -165.716067 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -49.461 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: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -597.694079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.694079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.027712 (E_RNA) where: Base-Base interactions energy: -430.840 where: short stacking energy: -168.555 Base-Backbone interact. energy: -0.156 local terms energy: -167.031266 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -590.100392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.100392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.324726 (E_RNA) where: Base-Base interactions energy: -436.724 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.000 local terms energy: -154.221189 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -559.593030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.593030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.829449 (E_RNA) where: Base-Base interactions energy: -409.736 where: short stacking energy: -154.455 Base-Backbone interact. energy: -0.194 local terms energy: -149.899456 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -533.083168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.083168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.451166 (E_RNA) where: Base-Base interactions energy: -401.090 where: short stacking energy: -151.350 Base-Backbone interact. energy: 3.383 local terms energy: -135.744371 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -569.268518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.268518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.717740 (E_RNA) where: Base-Base interactions energy: -412.446 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.211 local terms energy: -157.060858 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -50.541 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: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -496.877105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.877105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.570164 (E_RNA) where: Base-Base interactions energy: -365.261 where: short stacking energy: -134.013 Base-Backbone interact. energy: 0.812 local terms energy: -134.120610 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -38.599 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: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -524.825920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.825920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.040210 (E_RNA) where: Base-Base interactions energy: -399.234 where: short stacking energy: -150.451 Base-Backbone interact. energy: -0.754 local terms energy: -125.052778 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -44.851 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: 124 Temperature: 1.350000 Total energy: -426.413072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.413072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.981525 (E_RNA) where: Base-Base interactions energy: -311.861 where: short stacking energy: -119.435 Base-Backbone interact. energy: -0.017 local terms energy: -121.103002 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 6.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -614.201375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.201375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.244846 (E_RNA) where: Base-Base interactions energy: -452.108 where: short stacking energy: -176.001 Base-Backbone interact. energy: -0.000 local terms energy: -162.136244 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -595.031317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.031317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.446165 (E_RNA) where: Base-Base interactions energy: -430.631 where: short stacking energy: -164.754 Base-Backbone interact. energy: -0.001 local terms energy: -164.814618 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -586.090646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.090646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.417675 (E_RNA) where: Base-Base interactions energy: -425.016 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.248 local terms energy: -161.153704 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -50.339 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: 125 Temperature: 1.050000 Total energy: -589.663190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.663190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.785121 (E_RNA) where: Base-Base interactions energy: -431.200 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.246 local terms energy: -158.339101 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -553.036380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.036380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.522244 (E_RNA) where: Base-Base interactions energy: -407.905 where: short stacking energy: -151.243 Base-Backbone interact. energy: 1.343 local terms energy: -146.959742 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -38.830 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: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -579.344705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.344705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.623321 (E_RNA) where: Base-Base interactions energy: -421.503 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.002 local terms energy: -158.117602 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -530.864742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.864742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.634981 (E_RNA) where: Base-Base interactions energy: -399.697 where: short stacking energy: -149.001 Base-Backbone interact. energy: 1.274 local terms energy: -133.211669 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -40.465 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: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -535.166948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.166948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.706809 (E_RNA) where: Base-Base interactions energy: -399.882 where: short stacking energy: -145.541 Base-Backbone interact. energy: 0.678 local terms energy: -136.502530 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -486.406412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.406412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.107176 (E_RNA) where: Base-Base interactions energy: -364.192 where: short stacking energy: -137.887 Base-Backbone interact. energy: -0.618 local terms energy: -126.297570 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -32.563 Dist. restrs. and SS energy: 4.701 (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: 125 Temperature: 1.350000 Total energy: -438.090488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.090488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.263683 (E_RNA) where: Base-Base interactions energy: -343.688 where: short stacking energy: -124.766 Base-Backbone interact. energy: -0.066 local terms energy: -100.509390 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 6.173 (S_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: 126 Temperature: 0.900000 Total energy: -605.550099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.550099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.628579 (E_RNA) where: Base-Base interactions energy: -437.576 where: short stacking energy: -165.101 Base-Backbone interact. energy: -0.156 local terms energy: -167.895907 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -604.842247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.842247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.127163 (E_RNA) where: Base-Base interactions energy: -439.146 where: short stacking energy: -172.728 Base-Backbone interact. energy: 0.438 local terms energy: -166.419736 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -50.151 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: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -595.002575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.002575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.124363 (E_RNA) where: Base-Base interactions energy: -441.083 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.002 local terms energy: -154.039728 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -588.537376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.537376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.726602 (E_RNA) where: Base-Base interactions energy: -429.976 where: short stacking energy: -165.280 Base-Backbone interact. energy: -0.008 local terms energy: -158.742424 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -49.660 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: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -572.694839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.694839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.880979 (E_RNA) where: Base-Base interactions energy: -429.702 where: short stacking energy: -168.916 Base-Backbone interact. energy: 2.253 local terms energy: -146.041647 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -552.142526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.142526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.473097 (E_RNA) where: Base-Base interactions energy: -399.325 where: short stacking energy: -146.179 Base-Backbone interact. energy: -0.194 local terms energy: -152.954487 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -547.747882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.747882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.177471 (E_RNA) where: Base-Base interactions energy: -408.774 where: short stacking energy: -151.503 Base-Backbone interact. energy: -0.828 local terms energy: -138.575523 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -519.891691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.891691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.450120 (E_RNA) where: Base-Base interactions energy: -385.104 where: short stacking energy: -145.104 Base-Backbone interact. energy: 2.776 local terms energy: -138.121624 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -40.892 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: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -475.090356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.090356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.559490 (E_RNA) where: Base-Base interactions energy: -366.591 where: short stacking energy: -135.163 Base-Backbone interact. energy: 2.093 local terms energy: -121.061433 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 10.469 (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: 126 Temperature: 1.350000 Total energy: -496.116433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.116433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.319250 (E_RNA) where: Base-Base interactions energy: -376.824 where: short stacking energy: -138.140 Base-Backbone interact. energy: -0.545 local terms energy: -120.950655 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -606.331580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.331580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.777598 (E_RNA) where: Base-Base interactions energy: -437.544 where: short stacking energy: -172.569 Base-Backbone interact. energy: -0.002 local terms energy: -169.231945 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -605.483208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.483208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.711632 (E_RNA) where: Base-Base interactions energy: -447.746 where: short stacking energy: -170.692 Base-Backbone interact. energy: -0.009 local terms energy: -157.955938 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -47.761 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: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -589.249043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.249043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.420582 (E_RNA) where: Base-Base interactions energy: -442.304 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.001 local terms energy: -147.114720 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -48.258 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: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -585.429974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.429974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.718725 (E_RNA) where: Base-Base interactions energy: -436.381 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.048 local terms energy: -149.289612 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -47.011 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: 127 Temperature: 1.100000 Total energy: -590.770185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.770185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.045177 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.002 local terms energy: -161.137380 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -560.295056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.295056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.517580 (E_RNA) where: Base-Base interactions energy: -415.200 where: short stacking energy: -154.307 Base-Backbone interact. energy: -0.521 local terms energy: -145.312879 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -44.324 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -569.535361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.535361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.763890 (E_RNA) where: Base-Base interactions energy: -419.986 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.090 local terms energy: -149.687597 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -48.510 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: 127 Temperature: 1.250000 Total energy: -519.513055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.513055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.929789 (E_RNA) where: Base-Base interactions energy: -394.566 where: short stacking energy: -140.541 Base-Backbone interact. energy: 1.611 local terms energy: -126.974860 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -37.555 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: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -482.358059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.358059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.793445 (E_RNA) where: Base-Base interactions energy: -349.947 where: short stacking energy: -128.867 Base-Backbone interact. energy: 2.705 local terms energy: -139.551342 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 4.435 (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: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -507.607925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.607925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.262653 (E_RNA) where: Base-Base interactions energy: -374.177 where: short stacking energy: -141.710 Base-Backbone interact. energy: 1.310 local terms energy: -135.396367 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -42.803 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: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -606.336203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.336203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.596628 (E_RNA) where: Base-Base interactions energy: -440.868 where: short stacking energy: -170.497 Base-Backbone interact. energy: -0.001 local terms energy: -165.727508 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -49.374 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: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -606.635905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.635905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.138077 (E_RNA) where: Base-Base interactions energy: -443.312 where: short stacking energy: -175.253 Base-Backbone interact. energy: -0.004 local terms energy: -163.821226 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -49.572 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: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -589.308353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.308353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.470181 (E_RNA) where: Base-Base interactions energy: -435.493 where: short stacking energy: -166.660 Base-Backbone interact. energy: -0.002 local terms energy: -154.726970 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -587.866729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.866729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.042404 (E_RNA) where: Base-Base interactions energy: -432.350 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.000 local terms energy: -155.951887 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -580.233645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.233645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.282762 (E_RNA) where: Base-Base interactions energy: -426.843 where: short stacking energy: -159.578 Base-Backbone interact. energy: -0.025 local terms energy: -153.415431 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -48.406 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: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -570.270320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.270320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.876763 (E_RNA) where: Base-Base interactions energy: -421.243 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.354 local terms energy: -149.279700 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -576.186518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.186518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.454795 (E_RNA) where: Base-Base interactions energy: -431.574 where: short stacking energy: -165.459 Base-Backbone interact. energy: -0.000 local terms energy: -145.290141 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -518.746239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.746239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.323953 (E_RNA) where: Base-Base interactions energy: -384.277 where: short stacking energy: -141.363 Base-Backbone interact. energy: -1.746 local terms energy: -133.300552 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -40.270 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: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -484.644382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.644382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.651762 (E_RNA) where: Base-Base interactions energy: -362.652 where: short stacking energy: -136.901 Base-Backbone interact. energy: -0.496 local terms energy: -124.503046 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -476.962054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.962054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.738916 (E_RNA) where: Base-Base interactions energy: -348.157 where: short stacking energy: -140.304 Base-Backbone interact. energy: 0.225 local terms energy: -132.806571 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -601.938432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.938432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.068004 (E_RNA) where: Base-Base interactions energy: -439.519 where: short stacking energy: -173.599 Base-Backbone interact. energy: -0.042 local terms energy: -162.506627 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -614.375228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.375228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.441284 (E_RNA) where: Base-Base interactions energy: -441.767 where: short stacking energy: -169.054 Base-Backbone interact. energy: -0.001 local terms energy: -172.674118 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -52.484 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -605.293234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.293234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.596359 (E_RNA) where: Base-Base interactions energy: -444.373 where: short stacking energy: -174.145 Base-Backbone interact. energy: -0.001 local terms energy: -162.348368 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -585.041889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.041889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.343566 (E_RNA) where: Base-Base interactions energy: -424.033 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.002 local terms energy: -161.643726 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -580.104884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.104884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.273892 (E_RNA) where: Base-Base interactions energy: -431.444 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.000 local terms energy: -148.829870 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -49.112 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: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -579.208368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.208368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.468906 (E_RNA) where: Base-Base interactions energy: -423.473 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.610 local terms energy: -155.385430 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -553.239603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.239603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.493473 (E_RNA) where: Base-Base interactions energy: -400.454 where: short stacking energy: -150.526 Base-Backbone interact. energy: -0.392 local terms energy: -152.647813 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -44.262 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -517.949188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.949188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.299387 (E_RNA) where: Base-Base interactions energy: -392.242 where: short stacking energy: -148.239 Base-Backbone interact. energy: -0.724 local terms energy: -125.334085 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -448.445252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.445252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.513306 (E_RNA) where: Base-Base interactions energy: -353.380 where: short stacking energy: -123.238 Base-Backbone interact. energy: 0.155 local terms energy: -99.288121 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -26.871 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -485.415081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.415081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.004424 (E_RNA) where: Base-Base interactions energy: -377.170 where: short stacking energy: -140.954 Base-Backbone interact. energy: 0.917 local terms energy: -109.752152 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -37.913 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: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -607.142572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.142572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.285232 (E_RNA) where: Base-Base interactions energy: -443.968 where: short stacking energy: -173.090 Base-Backbone interact. energy: 0.377 local terms energy: -163.693814 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -48.037 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: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -604.744804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.744804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.985144 (E_RNA) where: Base-Base interactions energy: -444.068 where: short stacking energy: -173.657 Base-Backbone interact. energy: -0.001 local terms energy: -160.915848 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -588.551547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.551547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.046920 (E_RNA) where: Base-Base interactions energy: -432.090 where: short stacking energy: -169.556 Base-Backbone interact. energy: -0.123 local terms energy: -156.834309 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -595.939598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.939598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.040073 (E_RNA) where: Base-Base interactions energy: -433.609 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.000 local terms energy: -162.430966 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -50.469 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: 130 Temperature: 1.100000 Total energy: -575.660938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.660938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.984016 (E_RNA) where: Base-Base interactions energy: -426.950 where: short stacking energy: -164.878 Base-Backbone interact. energy: 0.542 local terms energy: -149.575537 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -49.926 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: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -585.605188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.605188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.857844 (E_RNA) where: Base-Base interactions energy: -424.156 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.000 local terms energy: -161.701614 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -48.786 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: 130 Temperature: 1.200000 Total energy: -557.080365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.080365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.194897 (E_RNA) where: Base-Base interactions energy: -413.239 where: short stacking energy: -152.875 Base-Backbone interact. energy: -0.438 local terms energy: -143.568660 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -519.804580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.804580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.713482 (E_RNA) where: Base-Base interactions energy: -394.269 where: short stacking energy: -142.834 Base-Backbone interact. energy: 4.314 local terms energy: -130.758481 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -478.389434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.389434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.387756 (E_RNA) where: Base-Base interactions energy: -357.921 where: short stacking energy: -134.090 Base-Backbone interact. energy: -1.790 local terms energy: -121.676832 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -480.021320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.021320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.536548 (E_RNA) where: Base-Base interactions energy: -371.485 where: short stacking energy: -141.486 Base-Backbone interact. energy: -0.118 local terms energy: -110.791054 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -609.426642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.426642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.731162 (E_RNA) where: Base-Base interactions energy: -437.395 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.001 local terms energy: -172.335277 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -51.834 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: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -603.769019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.769019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.253330 (E_RNA) where: Base-Base interactions energy: -446.028 where: short stacking energy: -170.330 Base-Backbone interact. energy: -0.241 local terms energy: -160.323896 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.340 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -597.434971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.434971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.851719 (E_RNA) where: Base-Base interactions energy: -432.616 where: short stacking energy: -170.135 Base-Backbone interact. energy: -0.124 local terms energy: -165.111252 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -49.359 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: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -594.003602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.003602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.183857 (E_RNA) where: Base-Base interactions energy: -435.239 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.003 local terms energy: -158.942054 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -568.361965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.361965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.407724 (E_RNA) where: Base-Base interactions energy: -424.766 where: short stacking energy: -166.034 Base-Backbone interact. energy: -0.002 local terms energy: -143.640456 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -557.489807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.489807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.651681 (E_RNA) where: Base-Base interactions energy: -415.791 where: short stacking energy: -156.252 Base-Backbone interact. energy: -0.522 local terms energy: -141.339195 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -43.501 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: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -577.282669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.282669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.515113 (E_RNA) where: Base-Base interactions energy: -421.563 where: short stacking energy: -166.808 Base-Backbone interact. energy: -0.001 local terms energy: -155.951603 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -48.767 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: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -477.007630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.007630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.053432 (E_RNA) where: Base-Base interactions energy: -360.507 where: short stacking energy: -136.228 Base-Backbone interact. energy: 0.335 local terms energy: -119.880830 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -503.312743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.312743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.413015 (E_RNA) where: Base-Base interactions energy: -354.205 where: short stacking energy: -136.479 Base-Backbone interact. energy: -0.632 local terms energy: -151.576859 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -481.076197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.076197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.465190 (E_RNA) where: Base-Base interactions energy: -353.861 where: short stacking energy: -138.070 Base-Backbone interact. energy: 1.396 local terms energy: -130.940815 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -612.182286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.182286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.274371 (E_RNA) where: Base-Base interactions energy: -444.761 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.002 local terms energy: -167.512001 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -600.976590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.976590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.170739 (E_RNA) where: Base-Base interactions energy: -444.522 where: short stacking energy: -173.681 Base-Backbone interact. energy: -0.001 local terms energy: -156.985912 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -606.080882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.080882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.601766 (E_RNA) where: Base-Base interactions energy: -442.807 where: short stacking energy: -172.915 Base-Backbone interact. energy: 0.640 local terms energy: -164.434699 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -52.855 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: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -591.821900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.821900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.938105 (E_RNA) where: Base-Base interactions energy: -430.589 where: short stacking energy: -168.132 Base-Backbone interact. energy: -0.007 local terms energy: -161.342449 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -51.217 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: 132 Temperature: 1.100000 Total energy: -561.412066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.412066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.728729 (E_RNA) where: Base-Base interactions energy: -420.406 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.314 local terms energy: -141.682279 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -564.913907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.913907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.330093 (E_RNA) where: Base-Base interactions energy: -418.021 where: short stacking energy: -160.322 Base-Backbone interact. energy: -0.002 local terms energy: -147.307334 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -577.801546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.801546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.370667 (E_RNA) where: Base-Base interactions energy: -430.820 where: short stacking energy: -165.619 Base-Backbone interact. energy: -0.001 local terms energy: -147.549462 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -49.619 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: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -480.246160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.246160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.070569 (E_RNA) where: Base-Base interactions energy: -350.910 where: short stacking energy: -127.609 Base-Backbone interact. energy: -1.198 local terms energy: -131.961991 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -503.500751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.500751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.864521 (E_RNA) where: Base-Base interactions energy: -376.447 where: short stacking energy: -145.506 Base-Backbone interact. energy: 4.312 local terms energy: -133.729783 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -42.399 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -491.284469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.284469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.082842 (E_RNA) where: Base-Base interactions energy: -371.737 where: short stacking energy: -135.609 Base-Backbone interact. energy: 0.210 local terms energy: -120.555678 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -34.888 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: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -607.796458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.796458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.107806 (E_RNA) where: Base-Base interactions energy: -441.504 where: short stacking energy: -172.651 Base-Backbone interact. energy: -0.001 local terms energy: -166.603585 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -599.420436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.420436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.768567 (E_RNA) where: Base-Base interactions energy: -431.467 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.002 local terms energy: -168.944622 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -598.397295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.397295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.586082 (E_RNA) where: Base-Base interactions energy: -435.871 where: short stacking energy: -170.380 Base-Backbone interact. energy: -0.004 local terms energy: -162.740361 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -588.956458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.956458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.098346 (E_RNA) where: Base-Base interactions energy: -434.272 where: short stacking energy: -166.862 Base-Backbone interact. energy: -0.435 local terms energy: -154.391396 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -561.446461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.446461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.750951 (E_RNA) where: Base-Base interactions energy: -409.790 where: short stacking energy: -154.378 Base-Backbone interact. energy: -0.279 local terms energy: -152.814843 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -578.659868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.659868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.999297 (E_RNA) where: Base-Base interactions energy: -429.245 where: short stacking energy: -169.833 Base-Backbone interact. energy: -0.217 local terms energy: -149.537281 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -561.799653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.799653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.212590 (E_RNA) where: Base-Base interactions energy: -421.084 where: short stacking energy: -160.136 Base-Backbone interact. energy: -0.042 local terms energy: -141.086323 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -47.046 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: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -553.370563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.370563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.853488 (E_RNA) where: Base-Base interactions energy: -400.629 where: short stacking energy: -150.875 Base-Backbone interact. energy: -0.711 local terms energy: -152.513671 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -50.063 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: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -480.796357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.796357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.337114 (E_RNA) where: Base-Base interactions energy: -368.246 where: short stacking energy: -131.970 Base-Backbone interact. energy: -0.639 local terms energy: -112.452580 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -37.196 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: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -501.149353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.149353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.352667 (E_RNA) where: Base-Base interactions energy: -375.416 where: short stacking energy: -137.195 Base-Backbone interact. energy: 2.984 local terms energy: -129.920922 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -607.663198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.663198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.954478 (E_RNA) where: Base-Base interactions energy: -444.695 where: short stacking energy: -172.131 Base-Backbone interact. energy: -0.297 local terms energy: -162.962703 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -605.606912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.606912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.715048 (E_RNA) where: Base-Base interactions energy: -440.155 where: short stacking energy: -174.068 Base-Backbone interact. energy: -0.157 local terms energy: -165.408979 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.108 (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: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -597.657368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.657368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.108611 (E_RNA) where: Base-Base interactions energy: -442.931 where: short stacking energy: -173.497 Base-Backbone interact. energy: -0.004 local terms energy: -155.173732 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -49.107 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: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -584.249619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.249619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.740138 (E_RNA) where: Base-Base interactions energy: -426.061 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.000 local terms energy: -158.679041 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -49.497 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: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -577.419424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.419424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.758844 (E_RNA) where: Base-Base interactions energy: -427.409 where: short stacking energy: -163.805 Base-Backbone interact. energy: -0.002 local terms energy: -150.348707 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -551.301704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.301704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.579456 (E_RNA) where: Base-Base interactions energy: -408.768 where: short stacking energy: -157.121 Base-Backbone interact. energy: -0.288 local terms energy: -143.873080 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -564.353451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.353451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.804131 (E_RNA) where: Base-Base interactions energy: -420.750 where: short stacking energy: -160.377 Base-Backbone interact. energy: -0.004 local terms energy: -145.160661 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -561.547407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.547407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.834714 (E_RNA) where: Base-Base interactions energy: -415.283 where: short stacking energy: -160.867 Base-Backbone interact. energy: -0.002 local terms energy: -146.549688 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -47.522 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: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -491.998186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.998186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.144791 (E_RNA) where: Base-Base interactions energy: -363.081 where: short stacking energy: -130.446 Base-Backbone interact. energy: 0.087 local terms energy: -131.150860 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -35.482 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: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -461.121444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.121444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.357702 (E_RNA) where: Base-Base interactions energy: -344.764 where: short stacking energy: -128.800 Base-Backbone interact. energy: -0.649 local terms energy: -117.944819 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -606.987923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.987923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.392069 (E_RNA) where: Base-Base interactions energy: -440.984 where: short stacking energy: -170.799 Base-Backbone interact. energy: -0.000 local terms energy: -166.408242 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -601.733788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.733788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.999273 (E_RNA) where: Base-Base interactions energy: -443.724 where: short stacking energy: -170.213 Base-Backbone interact. energy: 0.451 local terms energy: -159.263410 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -603.103169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.103169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.232165 (E_RNA) where: Base-Base interactions energy: -445.730 where: short stacking energy: -173.048 Base-Backbone interact. energy: -0.001 local terms energy: -157.501585 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -50.236 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: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -580.401823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.401823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.744106 (E_RNA) where: Base-Base interactions energy: -436.145 where: short stacking energy: -172.735 Base-Backbone interact. energy: -0.170 local terms energy: -144.428724 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -48.776 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: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -587.697307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.697307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.850837 (E_RNA) where: Base-Base interactions energy: -433.651 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.001 local terms energy: -154.198682 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -569.777731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.777731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.061391 (E_RNA) where: Base-Base interactions energy: -422.612 where: short stacking energy: -163.522 Base-Backbone interact. energy: -0.037 local terms energy: -147.412590 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -50.121 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: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -547.608453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.608453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.675633 (E_RNA) where: Base-Base interactions energy: -404.772 where: short stacking energy: -149.637 Base-Backbone interact. energy: -0.671 local terms energy: -142.962373 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -566.111878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.111878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.722840 (E_RNA) where: Base-Base interactions energy: -422.416 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.003 local terms energy: -144.304697 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -48.965 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: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -509.884914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.884914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.561723 (E_RNA) where: Base-Base interactions energy: -366.834 where: short stacking energy: -136.138 Base-Backbone interact. energy: 1.031 local terms energy: -145.759011 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -488.394552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.394552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.049980 (E_RNA) where: Base-Base interactions energy: -358.828 where: short stacking energy: -125.538 Base-Backbone interact. energy: 0.650 local terms energy: -131.871922 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 1.655 (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: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -608.198545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.198545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.237383 (E_RNA) where: Base-Base interactions energy: -443.994 where: short stacking energy: -171.365 Base-Backbone interact. energy: -0.003 local terms energy: -164.240826 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -52.723 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: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -601.707946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.707946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.933550 (E_RNA) where: Base-Base interactions energy: -436.916 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.002 local terms energy: -165.015672 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -591.925319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.925319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.114845 (E_RNA) where: Base-Base interactions energy: -433.865 where: short stacking energy: -170.518 Base-Backbone interact. energy: -0.004 local terms energy: -158.245353 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -601.881666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.881666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.082589 (E_RNA) where: Base-Base interactions energy: -439.487 where: short stacking energy: -172.854 Base-Backbone interact. energy: -0.002 local terms energy: -162.593266 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -575.877410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.877410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.931976 (E_RNA) where: Base-Base interactions energy: -424.130 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.001 local terms energy: -151.989385 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -579.188806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.188806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.345728 (E_RNA) where: Base-Base interactions energy: -417.628 where: short stacking energy: -160.699 Base-Backbone interact. energy: -0.000 local terms energy: -161.717549 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -573.962006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.962006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.095253 (E_RNA) where: Base-Base interactions energy: -423.007 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.008 local terms energy: -151.079992 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -532.543574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.543574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.763922 (E_RNA) where: Base-Base interactions energy: -392.321 where: short stacking energy: -141.706 Base-Backbone interact. energy: -0.244 local terms energy: -140.199038 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -485.846640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.846640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.247652 (E_RNA) where: Base-Base interactions energy: -350.016 where: short stacking energy: -131.661 Base-Backbone interact. energy: -0.420 local terms energy: -140.811077 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 5.401 (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: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -482.999606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.999606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.731722 (E_RNA) where: Base-Base interactions energy: -356.642 where: short stacking energy: -129.771 Base-Backbone interact. energy: -1.650 local terms energy: -126.439087 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -612.912553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.912553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.098964 (E_RNA) where: Base-Base interactions energy: -442.939 where: short stacking energy: -171.563 Base-Backbone interact. energy: -0.000 local terms energy: -170.314554 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.186 (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: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -604.780963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.780963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.485996 (E_RNA) where: Base-Base interactions energy: -439.661 where: short stacking energy: -175.380 Base-Backbone interact. energy: -0.001 local terms energy: -165.823719 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -597.844798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.844798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.244482 (E_RNA) where: Base-Base interactions energy: -440.504 where: short stacking energy: -169.275 Base-Backbone interact. energy: -0.001 local terms energy: -157.739492 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -48.700 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: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -594.206756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.206756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.731023 (E_RNA) where: Base-Base interactions energy: -425.338 where: short stacking energy: -169.280 Base-Backbone interact. energy: -0.002 local terms energy: -169.391554 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -591.781082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.781082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.987183 (E_RNA) where: Base-Base interactions energy: -445.079 where: short stacking energy: -174.473 Base-Backbone interact. energy: -0.001 local terms energy: -146.907268 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -574.504341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.504341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.671669 (E_RNA) where: Base-Base interactions energy: -428.461 where: short stacking energy: -170.211 Base-Backbone interact. energy: -0.336 local terms energy: -145.874210 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -566.008772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.008772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.220019 (E_RNA) where: Base-Base interactions energy: -421.883 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.010 local terms energy: -144.327177 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -522.334190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.334190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.736002 (E_RNA) where: Base-Base interactions energy: -389.811 where: short stacking energy: -142.317 Base-Backbone interact. energy: -0.424 local terms energy: -132.568698 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -479.797950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.797950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.710829 (E_RNA) where: Base-Base interactions energy: -362.486 where: short stacking energy: -135.247 Base-Backbone interact. energy: -0.562 local terms energy: -120.662114 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -473.213216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.213216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.191122 (E_RNA) where: Base-Base interactions energy: -363.496 where: short stacking energy: -137.190 Base-Backbone interact. energy: 2.584 local terms energy: -117.279402 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -615.694054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.694054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.879907 (E_RNA) where: Base-Base interactions energy: -449.803 where: short stacking energy: -175.914 Base-Backbone interact. energy: -0.280 local terms energy: -165.797420 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -610.896562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.896562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.989675 (E_RNA) where: Base-Base interactions energy: -442.290 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.002 local terms energy: -168.823060 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -598.397689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.397689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.550569 (E_RNA) where: Base-Base interactions energy: -431.996 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.041 local terms energy: -166.513218 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -589.697678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.697678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.884764 (E_RNA) where: Base-Base interactions energy: -421.130 where: short stacking energy: -158.740 Base-Backbone interact. energy: -0.289 local terms energy: -168.465935 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -51.998 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: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -576.473778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.473778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.973316 (E_RNA) where: Base-Base interactions energy: -432.660 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.003 local terms energy: -144.310319 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -579.245637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.245637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.616247 (E_RNA) where: Base-Base interactions energy: -428.538 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.000 local terms energy: -151.077651 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -573.959242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.959242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.357046 (E_RNA) where: Base-Base interactions energy: -419.147 where: short stacking energy: -165.941 Base-Backbone interact. energy: 1.011 local terms energy: -156.221282 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -50.743 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: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -535.101282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.101282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.501395 (E_RNA) where: Base-Base interactions energy: -387.269 where: short stacking energy: -141.376 Base-Backbone interact. energy: -0.089 local terms energy: -148.965994 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -42.691 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -490.177000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.177000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.628932 (E_RNA) where: Base-Base interactions energy: -358.359 where: short stacking energy: -133.626 Base-Backbone interact. energy: 0.327 local terms energy: -135.597162 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -486.674011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.674011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.779502 (E_RNA) where: Base-Base interactions energy: -359.601 where: short stacking energy: -131.706 Base-Backbone interact. energy: -0.312 local terms energy: -129.866394 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -610.735613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.735613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.813278 (E_RNA) where: Base-Base interactions energy: -448.432 where: short stacking energy: -173.844 Base-Backbone interact. energy: -0.122 local terms energy: -162.258982 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -602.714069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.714069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.893428 (E_RNA) where: Base-Base interactions energy: -440.820 where: short stacking energy: -173.661 Base-Backbone interact. energy: -0.041 local terms energy: -162.031882 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -604.648151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.648151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.779486 (E_RNA) where: Base-Base interactions energy: -444.536 where: short stacking energy: -172.211 Base-Backbone interact. energy: -0.001 local terms energy: -160.242659 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -588.436036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.436036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.559539 (E_RNA) where: Base-Base interactions energy: -430.966 where: short stacking energy: -165.632 Base-Backbone interact. energy: -0.001 local terms energy: -157.593406 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -50.946 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: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -583.459544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.459544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.086400 (E_RNA) where: Base-Base interactions energy: -432.405 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.044 local terms energy: -152.035487 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -578.262136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.262136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.538687 (E_RNA) where: Base-Base interactions energy: -434.523 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.001 local terms energy: -144.013918 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -573.036400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.036400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.284923 (E_RNA) where: Base-Base interactions energy: -421.797 where: short stacking energy: -160.742 Base-Backbone interact. energy: -0.001 local terms energy: -151.487253 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -543.053153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.053153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.074560 (E_RNA) where: Base-Base interactions energy: -405.490 where: short stacking energy: -144.813 Base-Backbone interact. energy: -0.114 local terms energy: -138.470971 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -44.479 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: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -463.607509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.607509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.649232 (E_RNA) where: Base-Base interactions energy: -345.743 where: short stacking energy: -127.228 Base-Backbone interact. energy: -0.397 local terms energy: -121.509027 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. 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: -484.628838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.628838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.608286 (E_RNA) where: Base-Base interactions energy: -365.333 where: short stacking energy: -125.485 Base-Backbone interact. energy: 2.900 local terms energy: -123.175480 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -605.635420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.635420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.884585 (E_RNA) where: Base-Base interactions energy: -434.888 where: short stacking energy: -171.524 Base-Backbone interact. energy: -0.008 local terms energy: -170.989524 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -603.923135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.923135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.444165 (E_RNA) where: Base-Base interactions energy: -437.329 where: short stacking energy: -171.211 Base-Backbone interact. energy: -0.001 local terms energy: -167.114261 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -595.887507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.887507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.124928 (E_RNA) where: Base-Base interactions energy: -439.763 where: short stacking energy: -172.818 Base-Backbone interact. energy: -0.002 local terms energy: -156.359882 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -588.640102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.640102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.889888 (E_RNA) where: Base-Base interactions energy: -431.015 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.001 local terms energy: -157.873342 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -50.939 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: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -575.776977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.776977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.188901 (E_RNA) where: Base-Base interactions energy: -429.946 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.003 local terms energy: -146.240339 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -577.669080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.669080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.837347 (E_RNA) where: Base-Base interactions energy: -418.554 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.002 local terms energy: -159.280700 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -577.198486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.198486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.559756 (E_RNA) where: Base-Base interactions energy: -426.705 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.123 local terms energy: -150.732126 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -52.338 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -539.142407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.142407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.358543 (E_RNA) where: Base-Base interactions energy: -393.576 where: short stacking energy: -145.396 Base-Backbone interact. energy: 0.352 local terms energy: -146.294937 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -507.169101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.169101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.291280 (E_RNA) where: Base-Base interactions energy: -372.722 where: short stacking energy: -141.211 Base-Backbone interact. energy: 1.448 local terms energy: -137.017836 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -40.069 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: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -466.654526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.654526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.869076 (E_RNA) where: Base-Base interactions energy: -339.546 where: short stacking energy: -122.501 Base-Backbone interact. energy: -1.057 local terms energy: -128.266029 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -602.772430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.772430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.306729 (E_RNA) where: Base-Base interactions energy: -437.292 where: short stacking energy: -168.642 Base-Backbone interact. energy: -0.578 local terms energy: -166.349326 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -607.559831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.559831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.892535 (E_RNA) where: Base-Base interactions energy: -442.567 where: short stacking energy: -170.777 Base-Backbone interact. energy: -0.003 local terms energy: -165.322541 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -589.919045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.919045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.989507 (E_RNA) where: Base-Base interactions energy: -444.866 where: short stacking energy: -172.202 Base-Backbone interact. energy: -0.000 local terms energy: -145.123453 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -589.340608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.340608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.397024 (E_RNA) where: Base-Base interactions energy: -433.368 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.005 local terms energy: -156.023387 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -584.717241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.717241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.784988 (E_RNA) where: Base-Base interactions energy: -429.512 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.001 local terms energy: -155.374205 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -574.744550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.744550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.985691 (E_RNA) where: Base-Base interactions energy: -420.601 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.003 local terms energy: -154.381911 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -46.885 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: 141 Temperature: 1.200000 Total energy: -571.673591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.673591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.861845 (E_RNA) where: Base-Base interactions energy: -428.732 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.066 local terms energy: -143.064544 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -50.492 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: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -533.123737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.123737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.333510 (E_RNA) where: Base-Base interactions energy: -397.473 where: short stacking energy: -144.141 Base-Backbone interact. energy: -0.183 local terms energy: -135.964408 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -523.094281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.094281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.610988 (E_RNA) where: Base-Base interactions energy: -380.176 where: short stacking energy: -142.003 Base-Backbone interact. energy: -1.203 local terms energy: -142.231921 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -472.163783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.163783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.357046 (E_RNA) where: Base-Base interactions energy: -343.071 where: short stacking energy: -127.043 Base-Backbone interact. energy: 3.117 local terms energy: -133.403038 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -617.175193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.175193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.316337 (E_RNA) where: Base-Base interactions energy: -451.998 where: short stacking energy: -172.971 Base-Backbone interact. energy: -0.001 local terms energy: -165.317546 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -597.127370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.127370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.362977 (E_RNA) where: Base-Base interactions energy: -442.265 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.006 local terms energy: -155.091720 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -600.692116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.692116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.710693 (E_RNA) where: Base-Base interactions energy: -439.965 where: short stacking energy: -172.105 Base-Backbone interact. energy: -0.001 local terms energy: -160.745016 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -51.247 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: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -592.021641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.021641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.384375 (E_RNA) where: Base-Base interactions energy: -437.508 where: short stacking energy: -170.027 Base-Backbone interact. energy: -0.209 local terms energy: -154.667173 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -578.650525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.650525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.136956 (E_RNA) where: Base-Base interactions energy: -425.084 where: short stacking energy: -164.393 Base-Backbone interact. energy: -0.001 local terms energy: -154.126539 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -586.844898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.844898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.116799 (E_RNA) where: Base-Base interactions energy: -430.802 where: short stacking energy: -163.854 Base-Backbone interact. energy: -0.001 local terms energy: -156.314148 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -52.307 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -545.360185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.360185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.894805 (E_RNA) where: Base-Base interactions energy: -402.406 where: short stacking energy: -150.693 Base-Backbone interact. energy: -0.563 local terms energy: -143.087328 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -574.880033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.880033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.138365 (E_RNA) where: Base-Base interactions energy: -425.233 where: short stacking energy: -160.676 Base-Backbone interact. energy: -0.028 local terms energy: -149.877910 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -48.110 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: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -478.473276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.473276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.697205 (E_RNA) where: Base-Base interactions energy: -364.600 where: short stacking energy: -128.443 Base-Backbone interact. energy: -0.594 local terms energy: -114.503996 where: bonds (distance) C4'-P energy: -6.378 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -37.816 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -480.747337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.747337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.896401 (E_RNA) where: Base-Base interactions energy: -354.329 where: short stacking energy: -133.042 Base-Backbone interact. energy: -0.551 local terms energy: -128.017271 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -609.766378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.766378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.029090 (E_RNA) where: Base-Base interactions energy: -440.997 where: short stacking energy: -171.753 Base-Backbone interact. energy: -0.001 local terms energy: -169.031379 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -608.009353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.009353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.134545 (E_RNA) where: Base-Base interactions energy: -437.484 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.000 local terms energy: -170.649750 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -594.916215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.916215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.030211 (E_RNA) where: Base-Base interactions energy: -435.511 where: short stacking energy: -169.800 Base-Backbone interact. energy: 1.090 local terms energy: -160.609517 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -48.295 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: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -585.474883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.474883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.001270 (E_RNA) where: Base-Base interactions energy: -439.775 where: short stacking energy: -169.401 Base-Backbone interact. energy: -0.002 local terms energy: -146.224797 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -580.671791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.671791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.893300 (E_RNA) where: Base-Base interactions energy: -424.689 where: short stacking energy: -157.433 Base-Backbone interact. energy: -0.000 local terms energy: -156.203587 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -48.425 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: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -576.403767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.403767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.882370 (E_RNA) where: Base-Base interactions energy: -423.332 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.000 local terms energy: -153.810985 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -554.316601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.316601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.525164 (E_RNA) where: Base-Base interactions energy: -418.859 where: short stacking energy: -154.492 Base-Backbone interact. energy: -0.038 local terms energy: -135.992520 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -43.770 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -560.674634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.674634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.873770 (E_RNA) where: Base-Base interactions energy: -418.207 where: short stacking energy: -158.498 Base-Backbone interact. energy: 0.907 local terms energy: -143.573922 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -478.352809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.352809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.354219 (E_RNA) where: Base-Base interactions energy: -352.392 where: short stacking energy: -126.766 Base-Backbone interact. energy: -0.118 local terms energy: -127.844541 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -496.020144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.020144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.238886 (E_RNA) where: Base-Base interactions energy: -364.603 where: short stacking energy: -133.283 Base-Backbone interact. energy: -0.190 local terms energy: -131.446274 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -37.291 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: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -609.241727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.241727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.510518 (E_RNA) where: Base-Base interactions energy: -445.832 where: short stacking energy: -171.325 Base-Backbone interact. energy: -0.001 local terms energy: -163.677044 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -52.083 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: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -609.051914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.051914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.514161 (E_RNA) where: Base-Base interactions energy: -442.644 where: short stacking energy: -169.129 Base-Backbone interact. energy: -0.001 local terms energy: -166.869377 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -600.150389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.150389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.361768 (E_RNA) where: Base-Base interactions energy: -436.131 where: short stacking energy: -170.300 Base-Backbone interact. energy: -0.002 local terms energy: -164.228498 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -52.993 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -582.832861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.832861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.009714 (E_RNA) where: Base-Base interactions energy: -424.963 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.007 local terms energy: -158.045242 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -578.415229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.415229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.824872 (E_RNA) where: Base-Base interactions energy: -429.988 where: short stacking energy: -162.880 Base-Backbone interact. energy: -0.001 local terms energy: -148.836041 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -587.535354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.535354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.835430 (E_RNA) where: Base-Base interactions energy: -431.079 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.017 local terms energy: -156.739199 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -52.802 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -565.448048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.448048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.727119 (E_RNA) where: Base-Base interactions energy: -412.985 where: short stacking energy: -160.114 Base-Backbone interact. energy: -0.007 local terms energy: -152.734707 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -49.173 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: 144 Temperature: 1.250000 Total energy: -530.526477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.526477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.184244 (E_RNA) where: Base-Base interactions energy: -398.203 where: short stacking energy: -146.588 Base-Backbone interact. energy: -0.256 local terms energy: -132.725354 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -483.256075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.256075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.174807 (E_RNA) where: Base-Base interactions energy: -371.824 where: short stacking energy: -132.359 Base-Backbone interact. energy: 6.100 local terms energy: -119.450628 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -470.905230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.905230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.380834 (E_RNA) where: Base-Base interactions energy: -354.466 where: short stacking energy: -128.384 Base-Backbone interact. energy: -0.443 local terms energy: -119.471568 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 3.476 (S_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: 145 Temperature: 0.900000 Total energy: -613.061770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.061770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.376694 (E_RNA) where: Base-Base interactions energy: -440.525 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.001 local terms energy: -172.851112 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -606.297674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.297674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.749959 (E_RNA) where: Base-Base interactions energy: -446.685 where: short stacking energy: -173.893 Base-Backbone interact. energy: -0.003 local terms energy: -160.061707 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -588.509371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.509371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.943067 (E_RNA) where: Base-Base interactions energy: -436.774 where: short stacking energy: -167.843 Base-Backbone interact. energy: -0.001 local terms energy: -152.167425 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -48.659 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: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -577.397107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.397107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.502371 (E_RNA) where: Base-Base interactions energy: -428.924 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.002 local terms energy: -148.577096 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -579.914916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.914916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.308296 (E_RNA) where: Base-Base interactions energy: -426.487 where: short stacking energy: -159.737 Base-Backbone interact. energy: -0.239 local terms energy: -153.581878 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -48.816 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: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -583.661912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.661912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.760557 (E_RNA) where: Base-Base interactions energy: -439.513 where: short stacking energy: -169.786 Base-Backbone interact. energy: -0.002 local terms energy: -144.245405 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -48.734 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: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -572.182338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.182338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.512428 (E_RNA) where: Base-Base interactions energy: -424.858 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.001 local terms energy: -147.653291 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -527.140645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.140645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.314636 (E_RNA) where: Base-Base interactions energy: -406.905 where: short stacking energy: -155.426 Base-Backbone interact. energy: 2.246 local terms energy: -124.005856 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -478.194715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.194715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.998520 (E_RNA) where: Base-Base interactions energy: -356.134 where: short stacking energy: -131.633 Base-Backbone interact. energy: 0.423 local terms energy: -125.287000 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -480.707368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.707368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.875030 (E_RNA) where: Base-Base interactions energy: -356.810 where: short stacking energy: -137.921 Base-Backbone interact. energy: -0.005 local terms energy: -127.060399 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -603.826287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.826287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.976186 (E_RNA) where: Base-Base interactions energy: -437.373 where: short stacking energy: -169.543 Base-Backbone interact. energy: -0.292 local terms energy: -166.311418 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -603.482851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.482851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.629473 (E_RNA) where: Base-Base interactions energy: -435.014 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.002 local terms energy: -168.613489 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -51.274 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: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -596.401688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.401688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.654825 (E_RNA) where: Base-Base interactions energy: -429.686 where: short stacking energy: -170.578 Base-Backbone interact. energy: -0.001 local terms energy: -166.967531 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -49.460 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: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -582.284614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.284614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.440617 (E_RNA) where: Base-Base interactions energy: -428.529 where: short stacking energy: -164.932 Base-Backbone interact. energy: -0.001 local terms energy: -153.910582 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -583.083039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.083039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.294547 (E_RNA) where: Base-Base interactions energy: -426.976 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.001 local terms energy: -156.316932 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -49.680 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: 146 Temperature: 1.150000 Total energy: -579.922982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.922982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.051739 (E_RNA) where: Base-Base interactions energy: -425.309 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.049 local terms energy: -154.693174 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -566.641582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.641582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.073726 (E_RNA) where: Base-Base interactions energy: -415.569 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.013 local terms energy: -151.492253 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -49.307 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: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -540.353865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.353865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.870983 (E_RNA) where: Base-Base interactions energy: -409.722 where: short stacking energy: -156.840 Base-Backbone interact. energy: -0.156 local terms energy: -131.556362 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -493.842596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.842596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.879600 (E_RNA) where: Base-Base interactions energy: -366.881 where: short stacking energy: -142.664 Base-Backbone interact. energy: 2.642 local terms energy: -130.640232 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -500.787589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.787589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.508728 (E_RNA) where: Base-Base interactions energy: -374.333 where: short stacking energy: -140.993 Base-Backbone interact. energy: 1.768 local terms energy: -130.943766 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -614.212512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.212512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.383951 (E_RNA) where: Base-Base interactions energy: -448.889 where: short stacking energy: -174.937 Base-Backbone interact. energy: -0.001 local terms energy: -165.494787 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -52.061 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: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -597.555037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.555037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.855940 (E_RNA) where: Base-Base interactions energy: -438.556 where: short stacking energy: -171.128 Base-Backbone interact. energy: -0.005 local terms energy: -159.294855 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -51.305 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: 147 Temperature: 1.000000 Total energy: -590.265050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.265050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.431808 (E_RNA) where: Base-Base interactions energy: -440.255 where: short stacking energy: -172.275 Base-Backbone interact. energy: -0.016 local terms energy: -150.160873 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -574.990694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.990694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.102575 (E_RNA) where: Base-Base interactions energy: -421.381 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.002 local terms energy: -153.719620 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -47.158 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: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -592.271230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.271230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.691280 (E_RNA) where: Base-Base interactions energy: -435.316 where: short stacking energy: -167.302 Base-Backbone interact. energy: -0.012 local terms energy: -157.363400 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -52.796 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: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -578.789369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.789369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.469353 (E_RNA) where: Base-Base interactions energy: -424.667 where: short stacking energy: -170.171 Base-Backbone interact. energy: -0.297 local terms energy: -154.505852 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -573.551652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.551652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.879453 (E_RNA) where: Base-Base interactions energy: -414.019 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.002 local terms energy: -159.858364 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -50.385 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: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -510.377145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.377145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.640356 (E_RNA) where: Base-Base interactions energy: -381.142 where: short stacking energy: -143.010 Base-Backbone interact. energy: -0.801 local terms energy: -129.696861 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -514.215765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.215765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.488237 (E_RNA) where: Base-Base interactions energy: -386.482 where: short stacking energy: -140.626 Base-Backbone interact. energy: 1.813 local terms energy: -130.800322 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -486.112516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.112516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.631859 (E_RNA) where: Base-Base interactions energy: -372.514 where: short stacking energy: -138.061 Base-Backbone interact. energy: -0.391 local terms energy: -114.727023 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -610.976504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.976504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.148110 (E_RNA) where: Base-Base interactions energy: -441.883 where: short stacking energy: -169.579 Base-Backbone interact. energy: -0.000 local terms energy: -169.264483 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -52.853 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: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -606.284912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.284912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.341887 (E_RNA) where: Base-Base interactions energy: -437.709 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.239 local terms energy: -168.393627 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -593.354745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.354745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.824745 (E_RNA) where: Base-Base interactions energy: -430.866 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.200 local terms energy: -162.758793 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -581.184426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.184426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.864010 (E_RNA) where: Base-Base interactions energy: -435.886 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.002 local terms energy: -146.490453 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -586.013913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.013913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.138402 (E_RNA) where: Base-Base interactions energy: -430.748 where: short stacking energy: -162.862 Base-Backbone interact. energy: -0.001 local terms energy: -155.389570 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -48.860 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: 148 Temperature: 1.150000 Total energy: -585.325290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.325290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.424684 (E_RNA) where: Base-Base interactions energy: -436.024 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.001 local terms energy: -150.286393 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -573.421626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.421626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.490678 (E_RNA) where: Base-Base interactions energy: -427.000 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.043 local terms energy: -146.447983 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -49.443 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: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -524.893304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.893304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.384618 (E_RNA) where: Base-Base interactions energy: -389.991 where: short stacking energy: -146.375 Base-Backbone interact. energy: 1.468 local terms energy: -136.861706 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -534.039955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.039955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.334644 (E_RNA) where: Base-Base interactions energy: -398.393 where: short stacking energy: -158.070 Base-Backbone interact. energy: -0.007 local terms energy: -135.943665 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -456.860507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.860507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.222092 (E_RNA) where: Base-Base interactions energy: -342.665 where: short stacking energy: -130.736 Base-Backbone interact. energy: 0.418 local terms energy: -118.974515 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -618.811634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.811634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.164820 (E_RNA) where: Base-Base interactions energy: -447.452 where: short stacking energy: -173.401 Base-Backbone interact. energy: -0.000 local terms energy: -171.711954 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -599.134073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.134073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.265964 (E_RNA) where: Base-Base interactions energy: -439.418 where: short stacking energy: -164.254 Base-Backbone interact. energy: -0.046 local terms energy: -159.802378 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -50.041 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: 149 Temperature: 1.000000 Total energy: -602.323926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.323926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.561505 (E_RNA) where: Base-Base interactions energy: -438.676 where: short stacking energy: -170.216 Base-Backbone interact. energy: -0.002 local terms energy: -163.884091 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -586.553159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.553159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.780072 (E_RNA) where: Base-Base interactions energy: -432.338 where: short stacking energy: -166.298 Base-Backbone interact. energy: -0.003 local terms energy: -156.826960 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.388 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -585.565111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.565111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.770302 (E_RNA) where: Base-Base interactions energy: -429.648 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.000 local terms energy: -156.121918 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -50.427 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: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -579.328179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.328179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.417973 (E_RNA) where: Base-Base interactions energy: -437.528 where: short stacking energy: -165.592 Base-Backbone interact. energy: -0.122 local terms energy: -141.767892 where: bonds (distance) C4'-P energy: -9.629 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -51.235 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: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -569.473350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.473350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.663634 (E_RNA) where: Base-Base interactions energy: -421.434 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.001 local terms energy: -148.228336 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -550.890812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.890812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.117801 (E_RNA) where: Base-Base interactions energy: -415.975 where: short stacking energy: -157.704 Base-Backbone interact. energy: -0.012 local terms energy: -135.130336 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -47.854 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: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -489.354203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.354203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.386132 (E_RNA) where: Base-Base interactions energy: -368.426 where: short stacking energy: -138.823 Base-Backbone interact. energy: -0.076 local terms energy: -121.884785 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -464.831135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.831135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.576050 (E_RNA) where: Base-Base interactions energy: -351.626 where: short stacking energy: -126.495 Base-Backbone interact. energy: -0.124 local terms energy: -113.826444 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -606.387064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.387064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.413623 (E_RNA) where: Base-Base interactions energy: -439.950 where: short stacking energy: -168.152 Base-Backbone interact. energy: -0.001 local terms energy: -166.461993 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -607.434821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.434821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.623283 (E_RNA) where: Base-Base interactions energy: -442.375 where: short stacking energy: -170.692 Base-Backbone interact. energy: -0.042 local terms energy: -165.206777 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -601.247200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.247200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.427638 (E_RNA) where: Base-Base interactions energy: -441.233 where: short stacking energy: -172.884 Base-Backbone interact. energy: -0.165 local terms energy: -160.029922 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -587.992014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.992014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.169365 (E_RNA) where: Base-Base interactions energy: -434.348 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.002 local terms energy: -153.943662 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -587.395787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.395787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.483425 (E_RNA) where: Base-Base interactions energy: -429.471 where: short stacking energy: -171.070 Base-Backbone interact. energy: -0.001 local terms energy: -158.011293 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -579.277795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.277795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.601746 (E_RNA) where: Base-Base interactions energy: -430.575 where: short stacking energy: -164.483 Base-Backbone interact. energy: -0.001 local terms energy: -149.025693 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -46.139 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: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -574.837188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.837188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.142669 (E_RNA) where: Base-Base interactions energy: -413.695 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.041 local terms energy: -161.406062 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -49.192 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: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -545.228541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.228541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.938449 (E_RNA) where: Base-Base interactions energy: -405.669 where: short stacking energy: -156.231 Base-Backbone interact. energy: -0.026 local terms energy: -140.524606 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -483.033483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.033483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.000075 (E_RNA) where: Base-Base interactions energy: -359.756 where: short stacking energy: -137.266 Base-Backbone interact. energy: -0.119 local terms energy: -126.125641 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -479.124439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.124439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.208421 (E_RNA) where: Base-Base interactions energy: -362.452 where: short stacking energy: -134.769 Base-Backbone interact. energy: 1.982 local terms energy: -119.738406 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 1.084 (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: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -609.510126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.510126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.537402 (E_RNA) where: Base-Base interactions energy: -450.387 where: short stacking energy: -174.504 Base-Backbone interact. energy: -0.002 local terms energy: -159.614107 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.027 (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: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -600.746298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.746298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.902337 (E_RNA) where: Base-Base interactions energy: -445.934 where: short stacking energy: -174.480 Base-Backbone interact. energy: -0.002 local terms energy: -154.966668 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -602.629861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.629861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.263589 (E_RNA) where: Base-Base interactions energy: -438.224 where: short stacking energy: -171.834 Base-Backbone interact. energy: -0.239 local terms energy: -164.800323 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -603.091942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.091942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.463951 (E_RNA) where: Base-Base interactions energy: -435.518 where: short stacking energy: -169.126 Base-Backbone interact. energy: -0.002 local terms energy: -167.944065 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -585.031057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.031057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.190737 (E_RNA) where: Base-Base interactions energy: -439.809 where: short stacking energy: -167.164 Base-Backbone interact. energy: -0.002 local terms energy: -145.938994 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -581.980829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.980829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.294578 (E_RNA) where: Base-Base interactions energy: -430.394 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.160 local terms energy: -151.741329 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -565.044480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.044480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.522040 (E_RNA) where: Base-Base interactions energy: -413.949 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.491 local terms energy: -151.081560 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -549.792693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.792693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.955250 (E_RNA) where: Base-Base interactions energy: -404.781 where: short stacking energy: -157.959 Base-Backbone interact. energy: -0.010 local terms energy: -145.177435 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -520.603964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.603964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.500309 (E_RNA) where: Base-Base interactions energy: -386.831 where: short stacking energy: -138.276 Base-Backbone interact. energy: 1.796 local terms energy: -138.082661 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -470.529594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.529594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.566718 (E_RNA) where: Base-Base interactions energy: -366.264 where: short stacking energy: -134.422 Base-Backbone interact. energy: -0.162 local terms energy: -109.140991 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -609.153880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.153880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.238050 (E_RNA) where: Base-Base interactions energy: -440.349 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.005 local terms energy: -168.883426 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -48.927 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: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -599.972323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.972323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.293079 (E_RNA) where: Base-Base interactions energy: -436.091 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.002 local terms energy: -164.200031 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -48.617 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: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -594.217443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.217443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.416483 (E_RNA) where: Base-Base interactions energy: -437.812 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.239 local terms energy: -156.366078 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -585.445103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.445103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.688139 (E_RNA) where: Base-Base interactions energy: -429.563 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.002 local terms energy: -156.122668 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -47.040 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: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -586.514658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.514658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.626318 (E_RNA) where: Base-Base interactions energy: -432.813 where: short stacking energy: -170.873 Base-Backbone interact. energy: -0.042 local terms energy: -153.833106 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -568.804175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.804175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.951502 (E_RNA) where: Base-Base interactions energy: -421.361 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.000 local terms energy: -147.590341 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -556.347293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.347293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.808518 (E_RNA) where: Base-Base interactions energy: -416.251 where: short stacking energy: -158.394 Base-Backbone interact. energy: -0.009 local terms energy: -141.321382 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -565.870585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.870585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.660777 (E_RNA) where: Base-Base interactions energy: -417.053 where: short stacking energy: -160.046 Base-Backbone interact. energy: 0.690 local terms energy: -150.297197 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -471.779925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.779925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.357565 (E_RNA) where: Base-Base interactions energy: -358.905 where: short stacking energy: -131.503 Base-Backbone interact. energy: -0.590 local terms energy: -113.863257 where: bonds (distance) C4'-P energy: -11.952 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -493.483414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.483414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.235972 (E_RNA) where: Base-Base interactions energy: -360.773 where: short stacking energy: -138.755 Base-Backbone interact. energy: -0.210 local terms energy: -133.253461 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -606.323899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.323899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.636292 (E_RNA) where: Base-Base interactions energy: -442.802 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.001 local terms energy: -163.833878 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -52.258 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -600.076513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.076513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.163087 (E_RNA) where: Base-Base interactions energy: -439.878 where: short stacking energy: -173.757 Base-Backbone interact. energy: -0.000 local terms energy: -160.284802 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -584.998408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.998408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.092157 (E_RNA) where: Base-Base interactions energy: -433.742 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.576 local terms energy: -150.774411 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -588.957270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.957270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.513660 (E_RNA) where: Base-Base interactions energy: -438.618 where: short stacking energy: -171.104 Base-Backbone interact. energy: -0.077 local terms energy: -150.819433 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -596.874881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.874881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.035860 (E_RNA) where: Base-Base interactions energy: -442.825 where: short stacking energy: -174.143 Base-Backbone interact. energy: -0.000 local terms energy: -154.210695 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -48.809 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: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -568.913495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.913495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.407311 (E_RNA) where: Base-Base interactions energy: -424.839 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.003 local terms energy: -146.119043 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -570.465576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.465576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.640836 (E_RNA) where: Base-Base interactions energy: -425.489 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.003 local terms energy: -145.148219 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -572.827810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.827810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.080442 (E_RNA) where: Base-Base interactions energy: -424.659 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.001 local terms energy: -148.420604 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -480.013720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.013720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.025218 (E_RNA) where: Base-Base interactions energy: -365.899 where: short stacking energy: -137.750 Base-Backbone interact. energy: 1.343 local terms energy: -117.468900 where: bonds (distance) C4'-P energy: -9.265 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -498.592092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.592092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.390527 (E_RNA) where: Base-Base interactions energy: -381.288 where: short stacking energy: -138.736 Base-Backbone interact. energy: 0.233 local terms energy: -118.335962 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -39.145 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: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -602.645998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.645998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.790330 (E_RNA) where: Base-Base interactions energy: -444.131 where: short stacking energy: -169.030 Base-Backbone interact. energy: -0.001 local terms energy: -159.796875 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -595.336899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.336899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.823755 (E_RNA) where: Base-Base interactions energy: -439.451 where: short stacking energy: -172.407 Base-Backbone interact. energy: -0.003 local terms energy: -156.369774 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -598.784088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.784088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.956020 (E_RNA) where: Base-Base interactions energy: -436.957 where: short stacking energy: -171.284 Base-Backbone interact. energy: -0.001 local terms energy: -161.998424 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -50.419 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: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -592.057174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.057174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.326662 (E_RNA) where: Base-Base interactions energy: -436.291 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.002 local terms energy: -156.034257 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -582.698512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.698512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.032008 (E_RNA) where: Base-Base interactions energy: -423.881 where: short stacking energy: -162.077 Base-Backbone interact. energy: -0.001 local terms energy: -159.150133 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -569.349760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.349760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.748945 (E_RNA) where: Base-Base interactions energy: -418.407 where: short stacking energy: -162.129 Base-Backbone interact. energy: -0.001 local terms energy: -151.341039 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -568.656983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.656983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.855234 (E_RNA) where: Base-Base interactions energy: -419.989 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.002 local terms energy: -148.864582 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -556.039720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.039720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.659183 (E_RNA) where: Base-Base interactions energy: -411.223 where: short stacking energy: -159.422 Base-Backbone interact. energy: -0.003 local terms energy: -149.593281 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.161 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -514.817493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.817493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.896631 (E_RNA) where: Base-Base interactions energy: -391.489 where: short stacking energy: -151.289 Base-Backbone interact. energy: 0.502 local terms energy: -124.908897 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -482.956529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.956529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.232176 (E_RNA) where: Base-Base interactions energy: -364.783 where: short stacking energy: -136.638 Base-Backbone interact. energy: 1.108 local terms energy: -123.556846 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 4.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -608.574386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.574386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.750136 (E_RNA) where: Base-Base interactions energy: -452.813 where: short stacking energy: -173.137 Base-Backbone interact. energy: -0.056 local terms energy: -155.880886 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -603.459149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.459149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.911923 (E_RNA) where: Base-Base interactions energy: -441.609 where: short stacking energy: -171.746 Base-Backbone interact. energy: -0.000 local terms energy: -162.302235 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -51.131 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: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -596.945230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.945230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.071027 (E_RNA) where: Base-Base interactions energy: -431.070 where: short stacking energy: -171.173 Base-Backbone interact. energy: -0.007 local terms energy: -165.993472 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -52.517 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -587.090664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.090664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.277533 (E_RNA) where: Base-Base interactions energy: -433.289 where: short stacking energy: -167.176 Base-Backbone interact. energy: 0.364 local terms energy: -154.352717 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -584.017781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.017781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.293568 (E_RNA) where: Base-Base interactions energy: -435.144 where: short stacking energy: -167.508 Base-Backbone interact. energy: -0.003 local terms energy: -149.146521 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -579.408351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.408351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.596927 (E_RNA) where: Base-Base interactions energy: -429.675 where: short stacking energy: -163.681 Base-Backbone interact. energy: -0.002 local terms energy: -149.920358 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -572.452748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.452748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.754084 (E_RNA) where: Base-Base interactions energy: -417.726 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.002 local terms energy: -157.334606 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.309 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -549.925685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.925685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.626530 (E_RNA) where: Base-Base interactions energy: -406.545 where: short stacking energy: -159.848 Base-Backbone interact. energy: -0.125 local terms energy: -143.956470 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -508.781027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.781027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.361662 (E_RNA) where: Base-Base interactions energy: -389.865 where: short stacking energy: -144.143 Base-Backbone interact. energy: 4.339 local terms energy: -123.835102 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -482.295221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.295221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.185990 (E_RNA) where: Base-Base interactions energy: -362.878 where: short stacking energy: -139.962 Base-Backbone interact. energy: 0.306 local terms energy: -124.613862 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -613.529890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.529890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.684430 (E_RNA) where: Base-Base interactions energy: -442.516 where: short stacking energy: -172.184 Base-Backbone interact. energy: -0.413 local terms energy: -170.755925 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -51.640 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: 156 Temperature: 0.950000 Total energy: -603.805151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.805151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.069171 (E_RNA) where: Base-Base interactions energy: -444.127 where: short stacking energy: -173.496 Base-Backbone interact. energy: -0.081 local terms energy: -159.860846 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -52.359 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: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -603.209555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.209555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.381927 (E_RNA) where: Base-Base interactions energy: -440.746 where: short stacking energy: -172.565 Base-Backbone interact. energy: -0.122 local terms energy: -162.513542 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -52.415 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: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -589.094614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.094614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.432093 (E_RNA) where: Base-Base interactions energy: -427.410 where: short stacking energy: -167.821 Base-Backbone interact. energy: -0.006 local terms energy: -162.015625 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -51.409 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: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -584.717535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.717535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.062116 (E_RNA) where: Base-Base interactions energy: -432.386 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.001 local terms energy: -153.102066 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -574.154844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.154844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.439303 (E_RNA) where: Base-Base interactions energy: -414.137 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.060 local terms energy: -160.241955 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -49.595 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: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -559.783528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.783528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.196958 (E_RNA) where: Base-Base interactions energy: -408.771 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.006 local terms energy: -151.420199 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -48.713 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: 156 Temperature: 1.250000 Total energy: -546.766429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.766429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.112152 (E_RNA) where: Base-Base interactions energy: -404.534 where: short stacking energy: -154.834 Base-Backbone interact. energy: -0.023 local terms energy: -142.555046 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -509.174760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.174760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.546412 (E_RNA) where: Base-Base interactions energy: -372.466 where: short stacking energy: -137.515 Base-Backbone interact. energy: 1.670 local terms energy: -138.750359 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -481.491615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.491615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.455994 (E_RNA) where: Base-Base interactions energy: -354.385 where: short stacking energy: -128.516 Base-Backbone interact. energy: -0.389 local terms energy: -128.682356 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -604.912049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.912049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.348315 (E_RNA) where: Base-Base interactions energy: -448.442 where: short stacking energy: -174.270 Base-Backbone interact. energy: -0.004 local terms energy: -156.983961 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -603.891343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.891343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.132408 (E_RNA) where: Base-Base interactions energy: -446.115 where: short stacking energy: -172.245 Base-Backbone interact. energy: -0.001 local terms energy: -158.015916 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -49.905 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: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -591.690694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.690694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.914217 (E_RNA) where: Base-Base interactions energy: -431.762 where: short stacking energy: -164.682 Base-Backbone interact. energy: -0.001 local terms energy: -160.151204 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -51.291 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: 157 Temperature: 1.050000 Total energy: -598.336131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.336131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.984518 (E_RNA) where: Base-Base interactions energy: -438.533 where: short stacking energy: -173.880 Base-Backbone interact. energy: -0.122 local terms energy: -160.328578 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -49.779 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: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -585.065442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.065442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.173727 (E_RNA) where: Base-Base interactions energy: -431.946 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.016 local terms energy: -153.212400 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -576.930596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.930596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.342332 (E_RNA) where: Base-Base interactions energy: -423.742 where: short stacking energy: -157.299 Base-Backbone interact. energy: -0.002 local terms energy: -153.598827 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -562.160664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.160664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.631657 (E_RNA) where: Base-Base interactions energy: -427.622 where: short stacking energy: -167.406 Base-Backbone interact. energy: -0.000 local terms energy: -135.059227 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -554.170554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.170554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.629703 (E_RNA) where: Base-Base interactions energy: -410.413 where: short stacking energy: -162.827 Base-Backbone interact. energy: -0.005 local terms energy: -144.274709 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -499.242678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.242678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.039388 (E_RNA) where: Base-Base interactions energy: -365.981 where: short stacking energy: -141.559 Base-Backbone interact. energy: 1.702 local terms energy: -139.760339 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -491.588100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.588100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.054379 (E_RNA) where: Base-Base interactions energy: -360.826 where: short stacking energy: -133.201 Base-Backbone interact. energy: -0.373 local terms energy: -130.855349 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -36.112 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: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -601.802615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.802615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.100933 (E_RNA) where: Base-Base interactions energy: -443.866 where: short stacking energy: -171.864 Base-Backbone interact. energy: -0.001 local terms energy: -158.234041 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -598.094950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.094950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.400425 (E_RNA) where: Base-Base interactions energy: -445.908 where: short stacking energy: -175.876 Base-Backbone interact. energy: -0.005 local terms energy: -152.488012 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -48.943 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: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -592.919480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.919480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.343516 (E_RNA) where: Base-Base interactions energy: -431.812 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.634 local terms energy: -160.897605 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -49.352 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: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -596.480157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.480157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.521688 (E_RNA) where: Base-Base interactions energy: -440.390 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.299 local terms energy: -155.832753 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -568.187545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.187545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.348104 (E_RNA) where: Base-Base interactions energy: -419.108 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.002 local terms energy: -149.238491 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -584.102887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.102887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.253752 (E_RNA) where: Base-Base interactions energy: -432.323 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.001 local terms energy: -152.439051 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -564.892613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.892613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.279639 (E_RNA) where: Base-Base interactions energy: -417.977 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.590 local terms energy: -146.712901 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -538.375201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.375201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.764172 (E_RNA) where: Base-Base interactions energy: -406.372 where: short stacking energy: -150.798 Base-Backbone interact. energy: -0.002 local terms energy: -132.548132 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -492.952710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.952710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.534353 (E_RNA) where: Base-Base interactions energy: -370.661 where: short stacking energy: -134.852 Base-Backbone interact. energy: 3.099 local terms energy: -126.972793 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -36.779 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: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -495.296016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.296016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.811082 (E_RNA) where: Base-Base interactions energy: -370.883 where: short stacking energy: -132.379 Base-Backbone interact. energy: -1.004 local terms energy: -123.923927 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -38.086 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: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -602.078053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.078053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.226089 (E_RNA) where: Base-Base interactions energy: -445.354 where: short stacking energy: -176.295 Base-Backbone interact. energy: -0.004 local terms energy: -156.867894 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -51.899 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: 159 Temperature: 0.950000 Total energy: -605.114165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.114165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.209726 (E_RNA) where: Base-Base interactions energy: -441.999 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.005 local terms energy: -163.888745 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -52.845 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -590.455335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.455335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.560209 (E_RNA) where: Base-Base interactions energy: -431.929 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.001 local terms energy: -158.630610 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -50.995 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: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -593.338996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.338996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.492725 (E_RNA) where: Base-Base interactions energy: -435.094 where: short stacking energy: -167.300 Base-Backbone interact. energy: -0.003 local terms energy: -158.395782 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -48.185 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: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -574.396782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.396782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.604420 (E_RNA) where: Base-Base interactions energy: -437.229 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.001 local terms energy: -137.374200 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -46.898 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: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -581.388801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.388801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.819686 (E_RNA) where: Base-Base interactions energy: -427.303 where: short stacking energy: -169.208 Base-Backbone interact. energy: -0.164 local terms energy: -154.352106 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -50.194 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: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -569.481605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.481605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.102179 (E_RNA) where: Base-Base interactions energy: -424.490 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.001 local terms energy: -146.457554 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -555.333706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.333706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.013643 (E_RNA) where: Base-Base interactions energy: -408.879 where: short stacking energy: -153.964 Base-Backbone interact. energy: -0.001 local terms energy: -147.133434 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -491.446027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.446027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.430689 (E_RNA) where: Base-Base interactions energy: -367.789 where: short stacking energy: -129.469 Base-Backbone interact. energy: 0.987 local terms energy: -125.628395 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -37.221 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: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -497.642855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.642855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.907500 (E_RNA) where: Base-Base interactions energy: -377.661 where: short stacking energy: -142.392 Base-Backbone interact. energy: -0.087 local terms energy: -120.159213 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -38.142 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: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -609.702646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.702646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.829822 (E_RNA) where: Base-Base interactions energy: -442.586 where: short stacking energy: -171.322 Base-Backbone interact. energy: -0.002 local terms energy: -168.887492 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -606.108965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.108965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.178898 (E_RNA) where: Base-Base interactions energy: -442.918 where: short stacking energy: -174.159 Base-Backbone interact. energy: -0.038 local terms energy: -163.223644 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -594.712150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.712150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.945734 (E_RNA) where: Base-Base interactions energy: -433.069 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.214 local terms energy: -161.662574 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -49.977 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: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -592.219545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.219545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.636514 (E_RNA) where: Base-Base interactions energy: -432.008 where: short stacking energy: -163.663 Base-Backbone interact. energy: -0.001 local terms energy: -160.628157 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -579.117354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.117354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.484525 (E_RNA) where: Base-Base interactions energy: -429.839 where: short stacking energy: -167.794 Base-Backbone interact. energy: -0.001 local terms energy: -149.644802 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -567.380636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.380636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.007316 (E_RNA) where: Base-Base interactions energy: -427.043 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.002 local terms energy: -140.962072 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -563.939891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.939891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.252320 (E_RNA) where: Base-Base interactions energy: -424.912 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.011 local terms energy: -139.347474 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -565.748351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.748351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.088475 (E_RNA) where: Base-Base interactions energy: -423.545 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.335 local terms energy: -142.208543 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -50.783 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: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -488.631302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.631302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.469338 (E_RNA) where: Base-Base interactions energy: -364.164 where: short stacking energy: -132.698 Base-Backbone interact. energy: 0.797 local terms energy: -126.102285 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -479.075660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.075660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.574826 (E_RNA) where: Base-Base interactions energy: -354.275 where: short stacking energy: -129.706 Base-Backbone interact. energy: -0.256 local terms energy: -128.148939 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -613.708879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.708879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.933341 (E_RNA) where: Base-Base interactions energy: -446.121 where: short stacking energy: -173.354 Base-Backbone interact. energy: -0.003 local terms energy: -169.001300 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -52.534 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -610.840812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.840812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.031836 (E_RNA) where: Base-Base interactions energy: -446.633 where: short stacking energy: -172.152 Base-Backbone interact. energy: -0.000 local terms energy: -164.399138 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -51.787 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: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -603.525477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.525477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.709245 (E_RNA) where: Base-Base interactions energy: -439.646 where: short stacking energy: -172.339 Base-Backbone interact. energy: -0.041 local terms energy: -164.021640 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -593.381278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.381278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.598720 (E_RNA) where: Base-Base interactions energy: -440.647 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.042 local terms energy: -152.909812 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -48.157 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: 161 Temperature: 1.100000 Total energy: -574.967040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.967040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.369017 (E_RNA) where: Base-Base interactions energy: -419.407 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.240 local terms energy: -155.722497 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -49.577 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: 161 Temperature: 1.150000 Total energy: -577.084842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.084842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.425139 (E_RNA) where: Base-Base interactions energy: -422.907 where: short stacking energy: -165.445 Base-Backbone interact. energy: -0.013 local terms energy: -154.504836 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -48.900 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: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -561.976542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.976542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.128949 (E_RNA) where: Base-Base interactions energy: -417.793 where: short stacking energy: -159.534 Base-Backbone interact. energy: -0.003 local terms energy: -144.332446 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -48.753 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: 161 Temperature: 1.250000 Total energy: -501.641700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.641700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.646757 (E_RNA) where: Base-Base interactions energy: -371.910 where: short stacking energy: -143.706 Base-Backbone interact. energy: -0.964 local terms energy: -129.772990 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -559.824718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.824718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.233647 (E_RNA) where: Base-Base interactions energy: -404.872 where: short stacking energy: -154.969 Base-Backbone interact. energy: -0.242 local terms energy: -155.120272 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -47.912 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: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -475.815308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.815308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.624988 (E_RNA) where: Base-Base interactions energy: -357.814 where: short stacking energy: -129.768 Base-Backbone interact. energy: -0.997 local terms energy: -117.813923 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -618.881671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.881671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.029929 (E_RNA) where: Base-Base interactions energy: -451.169 where: short stacking energy: -173.155 Base-Backbone interact. energy: -0.000 local terms energy: -169.309584 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -608.380769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.380769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.766511 (E_RNA) where: Base-Base interactions energy: -449.451 where: short stacking energy: -176.138 Base-Backbone interact. energy: -0.003 local terms energy: -159.313200 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -610.267142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.267142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.346131 (E_RNA) where: Base-Base interactions energy: -444.485 where: short stacking energy: -174.336 Base-Backbone interact. energy: -0.001 local terms energy: -165.860359 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -51.652 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: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -587.106254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.106254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.441342 (E_RNA) where: Base-Base interactions energy: -429.600 where: short stacking energy: -168.372 Base-Backbone interact. energy: -0.002 local terms energy: -157.838705 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -588.190120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.190120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.611701 (E_RNA) where: Base-Base interactions energy: -432.692 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.004 local terms energy: -155.915430 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -50.162 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: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -578.825704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.825704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.065222 (E_RNA) where: Base-Base interactions energy: -427.788 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.128 local terms energy: -151.148409 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -49.502 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: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -559.675319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.675319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.953157 (E_RNA) where: Base-Base interactions energy: -417.633 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.001 local terms energy: -142.318966 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -47.531 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: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -522.216095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.216095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.631792 (E_RNA) where: Base-Base interactions energy: -391.562 where: short stacking energy: -148.316 Base-Backbone interact. energy: 2.108 local terms energy: -133.177371 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -42.215 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: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -548.987166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.987166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.577206 (E_RNA) where: Base-Base interactions energy: -411.202 where: short stacking energy: -156.389 Base-Backbone interact. energy: -0.002 local terms energy: -138.415022 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -481.012058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.012058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.568339 (E_RNA) where: Base-Base interactions energy: -355.841 where: short stacking energy: -131.064 Base-Backbone interact. energy: 0.355 local terms energy: -130.082612 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -618.217396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.217396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.447060 (E_RNA) where: Base-Base interactions energy: -450.343 where: short stacking energy: -176.834 Base-Backbone interact. energy: -0.002 local terms energy: -168.102304 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -52.907 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -608.973229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.973229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.193326 (E_RNA) where: Base-Base interactions energy: -437.764 where: short stacking energy: -168.395 Base-Backbone interact. energy: -0.000 local terms energy: -171.429269 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -52.249 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: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -602.483603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.483603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.756065 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -170.151 Base-Backbone interact. energy: -0.122 local terms energy: -165.496281 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -52.150 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: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -584.531068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.531068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.081093 (E_RNA) where: Base-Base interactions energy: -416.523 where: short stacking energy: -166.024 Base-Backbone interact. energy: -0.002 local terms energy: -168.555952 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -567.711891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.711891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.946494 (E_RNA) where: Base-Base interactions energy: -419.608 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.002 local terms energy: -148.337217 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -571.889871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.889871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.185548 (E_RNA) where: Base-Base interactions energy: -427.616 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.001 local terms energy: -144.640567 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -559.059022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.059022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.432219 (E_RNA) where: Base-Base interactions energy: -418.620 where: short stacking energy: -159.805 Base-Backbone interact. energy: -1.206 local terms energy: -139.605869 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -46.669 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: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -537.391238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.391238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.726189 (E_RNA) where: Base-Base interactions energy: -402.483 where: short stacking energy: -152.589 Base-Backbone interact. energy: -0.244 local terms energy: -134.999037 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -11.434 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -513.259920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.259920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.937325 (E_RNA) where: Base-Base interactions energy: -381.125 where: short stacking energy: -141.380 Base-Backbone interact. energy: 0.486 local terms energy: -133.298448 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -40.627 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: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -499.151752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.151752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.455835 (E_RNA) where: Base-Base interactions energy: -385.728 where: short stacking energy: -144.815 Base-Backbone interact. energy: 0.399 local terms energy: -115.126817 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -36.106 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: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -610.219243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.219243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.467031 (E_RNA) where: Base-Base interactions energy: -436.430 where: short stacking energy: -172.836 Base-Backbone interact. energy: -0.004 local terms energy: -174.032861 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -52.443 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: 164 Temperature: 0.950000 Total energy: -603.609786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.609786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.017708 (E_RNA) where: Base-Base interactions energy: -432.581 where: short stacking energy: -169.475 Base-Backbone interact. energy: -0.122 local terms energy: -171.315213 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -51.367 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: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -594.027231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.027231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.258631 (E_RNA) where: Base-Base interactions energy: -432.683 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.000 local terms energy: -161.575882 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -51.081 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: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -592.281764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.281764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.509001 (E_RNA) where: Base-Base interactions energy: -439.201 where: short stacking energy: -171.677 Base-Backbone interact. energy: -0.186 local terms energy: -153.122135 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -570.694433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.694433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.173067 (E_RNA) where: Base-Base interactions energy: -421.761 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.240 local terms energy: -149.203941 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -560.880323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.880323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.495733 (E_RNA) where: Base-Base interactions energy: -417.915 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.307 local terms energy: -143.273786 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -46.439 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: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -556.229816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.229816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.408136 (E_RNA) where: Base-Base interactions energy: -412.046 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.065 local terms energy: -144.296836 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -547.179661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.179661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.463171 (E_RNA) where: Base-Base interactions energy: -406.307 where: short stacking energy: -145.872 Base-Backbone interact. energy: -0.009 local terms energy: -141.146831 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -515.707277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.707277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.336632 (E_RNA) where: Base-Base interactions energy: -386.323 where: short stacking energy: -142.995 Base-Backbone interact. energy: -1.750 local terms energy: -128.263913 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -507.920468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.920468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.400790 (E_RNA) where: Base-Base interactions energy: -388.002 where: short stacking energy: -143.775 Base-Backbone interact. energy: -0.279 local terms energy: -120.119564 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -42.091 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: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -609.251070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.251070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.655710 (E_RNA) where: Base-Base interactions energy: -437.961 where: short stacking energy: -165.400 Base-Backbone interact. energy: -0.009 local terms energy: -171.685953 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -50.162 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: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -598.842392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.842392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.942187 (E_RNA) where: Base-Base interactions energy: -442.164 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.004 local terms energy: -156.773657 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -610.520172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.520172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.684817 (E_RNA) where: Base-Base interactions energy: -446.553 where: short stacking energy: -170.628 Base-Backbone interact. energy: -0.001 local terms energy: -164.130502 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -50.599 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: 165 Temperature: 1.050000 Total energy: -590.338908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.338908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.483817 (E_RNA) where: Base-Base interactions energy: -437.254 where: short stacking energy: -172.806 Base-Backbone interact. energy: -0.001 local terms energy: -153.228048 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -48.475 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: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -594.020143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.020143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.143834 (E_RNA) where: Base-Base interactions energy: -435.309 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.006 local terms energy: -158.828703 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -52.481 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: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -570.936329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.936329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.215506 (E_RNA) where: Base-Base interactions energy: -424.444 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.021 local terms energy: -146.750507 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -554.434216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.434216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.934582 (E_RNA) where: Base-Base interactions energy: -413.660 where: short stacking energy: -159.457 Base-Backbone interact. energy: -0.003 local terms energy: -141.272371 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -512.054510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.054510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.988350 (E_RNA) where: Base-Base interactions energy: -380.786 where: short stacking energy: -141.580 Base-Backbone interact. energy: -0.318 local terms energy: -131.884345 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -544.301407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.301407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.802858 (E_RNA) where: Base-Base interactions energy: -414.915 where: short stacking energy: -154.925 Base-Backbone interact. energy: -0.002 local terms energy: -129.885843 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -11.638 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -492.845933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.845933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.819320 (E_RNA) where: Base-Base interactions energy: -366.358 where: short stacking energy: -136.519 Base-Backbone interact. energy: -1.268 local terms energy: -128.193049 where: bonds (distance) C4'-P energy: -12.047 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -609.877634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.877634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.003907 (E_RNA) where: Base-Base interactions energy: -444.934 where: short stacking energy: -172.616 Base-Backbone interact. energy: -0.001 local terms energy: -165.069004 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -605.565999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.565999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.933092 (E_RNA) where: Base-Base interactions energy: -440.407 where: short stacking energy: -170.277 Base-Backbone interact. energy: -0.251 local terms energy: -165.275265 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -614.730977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.730977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.271479 (E_RNA) where: Base-Base interactions energy: -451.705 where: short stacking energy: -182.254 Base-Backbone interact. energy: -0.882 local terms energy: -162.684771 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -572.215999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.215999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.534460 (E_RNA) where: Base-Base interactions energy: -433.338 where: short stacking energy: -165.869 Base-Backbone interact. energy: -0.033 local terms energy: -139.163439 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -49.918 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: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -579.395702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.395702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.555573 (E_RNA) where: Base-Base interactions energy: -430.480 where: short stacking energy: -160.643 Base-Backbone interact. energy: 1.947 local terms energy: -151.021883 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -559.621141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.621141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.102951 (E_RNA) where: Base-Base interactions energy: -417.012 where: short stacking energy: -163.413 Base-Backbone interact. energy: -0.003 local terms energy: -143.088499 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -47.690 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: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -563.314124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.314124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.779519 (E_RNA) where: Base-Base interactions energy: -415.465 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.013 local terms energy: -148.301914 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -48.847 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: 166 Temperature: 1.250000 Total energy: -515.672983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.672983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.443696 (E_RNA) where: Base-Base interactions energy: -372.118 where: short stacking energy: -141.534 Base-Backbone interact. energy: -0.513 local terms energy: -143.812262 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -548.379213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.379213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.431883 (E_RNA) where: Base-Base interactions energy: -411.497 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.001 local terms energy: -136.933663 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -45.819 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: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -487.964954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.964954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.880572 (E_RNA) where: Base-Base interactions energy: -366.080 where: short stacking energy: -130.448 Base-Backbone interact. energy: -0.804 local terms energy: -121.997209 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -39.784 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: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -615.848127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.848127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.990843 (E_RNA) where: Base-Base interactions energy: -446.671 where: short stacking energy: -175.508 Base-Backbone interact. energy: 0.167 local terms energy: -169.487190 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -603.986713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.986713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.135255 (E_RNA) where: Base-Base interactions energy: -443.598 where: short stacking energy: -171.594 Base-Backbone interact. energy: -0.001 local terms energy: -160.535937 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -50.337 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: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -609.854305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.854305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.991930 (E_RNA) where: Base-Base interactions energy: -445.824 where: short stacking energy: -173.615 Base-Backbone interact. energy: -0.122 local terms energy: -164.045935 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -601.107288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.107288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.458145 (E_RNA) where: Base-Base interactions energy: -423.117 where: short stacking energy: -168.057 Base-Backbone interact. energy: -0.000 local terms energy: -178.341154 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -52.729 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -563.961957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.961957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.139179 (E_RNA) where: Base-Base interactions energy: -424.260 where: short stacking energy: -160.520 Base-Backbone interact. energy: -0.006 local terms energy: -139.873146 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -556.851226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.851226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.131153 (E_RNA) where: Base-Base interactions energy: -420.683 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.016 local terms energy: -136.432356 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -46.202 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: 167 Temperature: 1.200000 Total energy: -552.270124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.270124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.858109 (E_RNA) where: Base-Base interactions energy: -408.792 where: short stacking energy: -155.743 Base-Backbone interact. energy: -0.061 local terms energy: -145.005831 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -557.557459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.557459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.166723 (E_RNA) where: Base-Base interactions energy: -409.899 where: short stacking energy: -163.296 Base-Backbone interact. energy: -0.292 local terms energy: -147.976361 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -49.773 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: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -519.653642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.653642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.296428 (E_RNA) where: Base-Base interactions energy: -396.975 where: short stacking energy: -142.019 Base-Backbone interact. energy: 5.182 local terms energy: -128.502882 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -36.437 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: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -488.000909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.000909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.435873 (E_RNA) where: Base-Base interactions energy: -377.807 where: short stacking energy: -136.130 Base-Backbone interact. energy: -0.606 local terms energy: -110.022487 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -38.596 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: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -614.555952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.555952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.989867 (E_RNA) where: Base-Base interactions energy: -450.450 where: short stacking energy: -173.728 Base-Backbone interact. energy: -0.004 local terms energy: -164.535797 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -52.663 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: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -612.918031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.918031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.266982 (E_RNA) where: Base-Base interactions energy: -448.297 where: short stacking energy: -174.072 Base-Backbone interact. energy: -0.001 local terms energy: -165.255690 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -596.086932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.086932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.533644 (E_RNA) where: Base-Base interactions energy: -433.293 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.000 local terms energy: -163.240579 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -49.152 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: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -598.129088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.129088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.381786 (E_RNA) where: Base-Base interactions energy: -436.170 where: short stacking energy: -169.620 Base-Backbone interact. energy: -0.000 local terms energy: -162.211412 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -568.083603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.083603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.418150 (E_RNA) where: Base-Base interactions energy: -419.405 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.007 local terms energy: -149.006035 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -569.763012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.763012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.942582 (E_RNA) where: Base-Base interactions energy: -426.707 where: short stacking energy: -163.396 Base-Backbone interact. energy: -0.005 local terms energy: -143.230617 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -48.893 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: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -569.577158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.577158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.951390 (E_RNA) where: Base-Base interactions energy: -412.266 where: short stacking energy: -162.627 Base-Backbone interact. energy: -0.000 local terms energy: -157.684567 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -48.333 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: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -563.972681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.972681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.610327 (E_RNA) where: Base-Base interactions energy: -416.850 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.002 local terms energy: -148.757878 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -491.500121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.500121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.070337 (E_RNA) where: Base-Base interactions energy: -371.760 where: short stacking energy: -132.576 Base-Backbone interact. energy: 1.413 local terms energy: -121.723746 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -36.887 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: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -481.559745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.559745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.577508 (E_RNA) where: Base-Base interactions energy: -361.804 where: short stacking energy: -129.781 Base-Backbone interact. energy: -0.271 local terms energy: -120.502411 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -12.034 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -612.375551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.375551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.565412 (E_RNA) where: Base-Base interactions energy: -448.248 where: short stacking energy: -173.310 Base-Backbone interact. energy: -0.001 local terms energy: -164.316723 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -602.117593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.117593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.202087 (E_RNA) where: Base-Base interactions energy: -436.109 where: short stacking energy: -168.005 Base-Backbone interact. energy: -0.001 local terms energy: -166.092065 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -601.561694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.561694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.688073 (E_RNA) where: Base-Base interactions energy: -432.682 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.002 local terms energy: -169.241688 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -581.960828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.960828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.385874 (E_RNA) where: Base-Base interactions energy: -430.484 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.001 local terms energy: -151.900893 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -51.151 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: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -587.102526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.102526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.231231 (E_RNA) where: Base-Base interactions energy: -427.648 where: short stacking energy: -162.755 Base-Backbone interact. energy: -0.011 local terms energy: -159.572384 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -49.682 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: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -577.642186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.642186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.796899 (E_RNA) where: Base-Base interactions energy: -429.716 where: short stacking energy: -163.168 Base-Backbone interact. energy: 0.667 local terms energy: -148.748103 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -46.552 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: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -566.658599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.658599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.664234 (E_RNA) where: Base-Base interactions energy: -432.854 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.006 local terms energy: -133.860047 where: bonds (distance) C4'-P energy: -10.411 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -553.981946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.981946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.597556 (E_RNA) where: Base-Base interactions energy: -405.260 where: short stacking energy: -151.985 Base-Backbone interact. energy: -0.004 local terms energy: -149.333123 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -502.319501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.319501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.342403 (E_RNA) where: Base-Base interactions energy: -377.898 where: short stacking energy: -135.954 Base-Backbone interact. energy: 0.960 local terms energy: -126.404886 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -497.111919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.111919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.811101 (E_RNA) where: Base-Base interactions energy: -377.016 where: short stacking energy: -138.088 Base-Backbone interact. energy: 3.373 local terms energy: -126.168099 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -611.537664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.537664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.736045 (E_RNA) where: Base-Base interactions energy: -447.707 where: short stacking energy: -174.311 Base-Backbone interact. energy: 1.288 local terms energy: -165.317290 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -49.933 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: 170 Temperature: 0.950000 Total energy: -598.331519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.331519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.426655 (E_RNA) where: Base-Base interactions energy: -433.883 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.001 local terms energy: -164.542597 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -596.174218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.174218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.361020 (E_RNA) where: Base-Base interactions energy: -441.815 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.001 local terms energy: -154.544564 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -586.197465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.197465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.409069 (E_RNA) where: Base-Base interactions energy: -419.027 where: short stacking energy: -155.314 Base-Backbone interact. energy: -0.041 local terms energy: -167.341104 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -49.881 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: 170 Temperature: 1.100000 Total energy: -581.524815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.524815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.784213 (E_RNA) where: Base-Base interactions energy: -424.706 where: short stacking energy: -158.710 Base-Backbone interact. energy: -0.239 local terms energy: -156.839543 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -48.673 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: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -568.635463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.635463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.219251 (E_RNA) where: Base-Base interactions energy: -417.276 where: short stacking energy: -155.743 Base-Backbone interact. energy: -0.000 local terms energy: -151.943196 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -47.900 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: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -569.767588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.767588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.874766 (E_RNA) where: Base-Base interactions energy: -423.085 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.004 local terms energy: -146.785812 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -47.939 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: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -578.181056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.181056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.568018 (E_RNA) where: Base-Base interactions energy: -424.087 where: short stacking energy: -162.300 Base-Backbone interact. energy: -0.001 local terms energy: -154.479686 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -504.529349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.529349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.979105 (E_RNA) where: Base-Base interactions energy: -382.873 where: short stacking energy: -141.222 Base-Backbone interact. energy: 1.035 local terms energy: -124.141086 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -474.554342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.554342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.176122 (E_RNA) where: Base-Base interactions energy: -359.300 where: short stacking energy: -132.171 Base-Backbone interact. energy: -0.217 local terms energy: -116.659222 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -611.019572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.019572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.442967 (E_RNA) where: Base-Base interactions energy: -439.323 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.001 local terms energy: -172.119199 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -52.105 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -605.772476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.772476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.927988 (E_RNA) where: Base-Base interactions energy: -440.242 where: short stacking energy: -168.611 Base-Backbone interact. energy: -0.001 local terms energy: -165.685001 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -594.117373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.117373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.250919 (E_RNA) where: Base-Base interactions energy: -440.334 where: short stacking energy: -170.664 Base-Backbone interact. energy: -0.004 local terms energy: -153.913360 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -49.259 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: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -592.999022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.999022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.433009 (E_RNA) where: Base-Base interactions energy: -428.809 where: short stacking energy: -159.855 Base-Backbone interact. energy: -0.000 local terms energy: -164.624262 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -50.238 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: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -572.100339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.100339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.547018 (E_RNA) where: Base-Base interactions energy: -420.387 where: short stacking energy: -160.048 Base-Backbone interact. energy: -0.002 local terms energy: -152.158891 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -50.986 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: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -573.696789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.696789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.056801 (E_RNA) where: Base-Base interactions energy: -428.830 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.003 local terms energy: -145.223752 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -565.448708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.448708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.958446 (E_RNA) where: Base-Base interactions energy: -419.542 where: short stacking energy: -158.661 Base-Backbone interact. energy: -0.001 local terms energy: -146.415513 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -563.080012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.080012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.437472 (E_RNA) where: Base-Base interactions energy: -411.161 where: short stacking energy: -156.101 Base-Backbone interact. energy: -0.281 local terms energy: -151.995973 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -47.729 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: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -494.533719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.533719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.881764 (E_RNA) where: Base-Base interactions energy: -366.680 where: short stacking energy: -135.040 Base-Backbone interact. energy: 0.108 local terms energy: -133.310292 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -492.021478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.021478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.936720 (E_RNA) where: Base-Base interactions energy: -365.660 where: short stacking energy: -134.082 Base-Backbone interact. energy: 0.068 local terms energy: -131.344934 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 4.915 (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: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -612.158251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.158251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.317752 (E_RNA) where: Base-Base interactions energy: -441.190 where: short stacking energy: -169.734 Base-Backbone interact. energy: -0.002 local terms energy: -171.126292 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -51.356 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: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -605.591095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.591095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.867718 (E_RNA) where: Base-Base interactions energy: -436.949 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.581 local terms energy: -168.336908 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -598.605299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.605299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.698001 (E_RNA) where: Base-Base interactions energy: -433.683 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.001 local terms energy: -165.013477 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -51.454 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: 172 Temperature: 1.050000 Total energy: -585.487758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.487758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.804321 (E_RNA) where: Base-Base interactions energy: -428.729 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.001 local terms energy: -157.074743 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -580.967270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.967270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.191651 (E_RNA) where: Base-Base interactions energy: -430.177 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.001 local terms energy: -151.013654 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -49.241 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: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -574.592545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.592545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.139849 (E_RNA) where: Base-Base interactions energy: -419.817 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.123 local terms energy: -155.200338 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -571.724028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.724028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.981859 (E_RNA) where: Base-Base interactions energy: -419.774 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.004 local terms energy: -152.203414 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -48.841 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: 172 Temperature: 1.250000 Total energy: -566.535455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.535455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.844028 (E_RNA) where: Base-Base interactions energy: -420.046 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.001 local terms energy: -146.796487 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -503.928282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.928282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.889653 (E_RNA) where: Base-Base interactions energy: -367.845 where: short stacking energy: -133.280 Base-Backbone interact. energy: 3.241 local terms energy: -140.285286 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -38.380 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: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -469.050150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.050150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.745843 (E_RNA) where: Base-Base interactions energy: -359.031 where: short stacking energy: -132.157 Base-Backbone interact. energy: -1.131 local terms energy: -117.583840 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -11.914 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 8.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -599.790141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.790141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.239614 (E_RNA) where: Base-Base interactions energy: -438.975 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.001 local terms energy: -161.262679 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -50.618 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: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -598.447853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.447853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.696931 (E_RNA) where: Base-Base interactions energy: -443.404 where: short stacking energy: -173.745 Base-Backbone interact. energy: -0.020 local terms energy: -155.273440 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -596.139651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.139651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.265076 (E_RNA) where: Base-Base interactions energy: -434.915 where: short stacking energy: -170.869 Base-Backbone interact. energy: -0.042 local terms energy: -161.308449 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -584.211184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.211184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.489865 (E_RNA) where: Base-Base interactions energy: -428.567 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.011 local terms energy: -155.911516 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -571.178114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.178114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.282875 (E_RNA) where: Base-Base interactions energy: -425.599 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.009 local terms energy: -145.674460 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -568.662977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.662977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.897522 (E_RNA) where: Base-Base interactions energy: -430.815 where: short stacking energy: -168.179 Base-Backbone interact. energy: -0.240 local terms energy: -137.842983 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -568.041457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.041457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.252111 (E_RNA) where: Base-Base interactions energy: -422.040 where: short stacking energy: -166.220 Base-Backbone interact. energy: -0.004 local terms energy: -146.208357 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -508.592821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.592821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.532961 (E_RNA) where: Base-Base interactions energy: -386.185 where: short stacking energy: -146.810 Base-Backbone interact. energy: -0.241 local terms energy: -125.107077 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -570.844887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.844887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.081388 (E_RNA) where: Base-Base interactions energy: -420.742 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.001 local terms energy: -150.704759 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -501.786792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.786792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.449792 (E_RNA) where: Base-Base interactions energy: -368.909 where: short stacking energy: -135.267 Base-Backbone interact. energy: -0.835 local terms energy: -132.705353 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -604.095263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.095263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.358655 (E_RNA) where: Base-Base interactions energy: -438.112 where: short stacking energy: -172.009 Base-Backbone interact. energy: -0.001 local terms energy: -166.246362 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -597.967550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.967550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.122907 (E_RNA) where: Base-Base interactions energy: -443.065 where: short stacking energy: -167.482 Base-Backbone interact. energy: -0.008 local terms energy: -155.049949 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -595.829188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.829188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.985188 (E_RNA) where: Base-Base interactions energy: -429.905 where: short stacking energy: -170.547 Base-Backbone interact. energy: -0.013 local terms energy: -166.067750 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -589.368405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.368405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.699071 (E_RNA) where: Base-Base interactions energy: -436.234 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.000 local terms energy: -153.772079 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -583.617480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.617480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.125105 (E_RNA) where: Base-Base interactions energy: -426.779 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.000 local terms energy: -157.345964 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -569.090056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.090056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.465488 (E_RNA) where: Base-Base interactions energy: -422.060 where: short stacking energy: -163.199 Base-Backbone interact. energy: -0.001 local terms energy: -147.403847 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -510.772979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.772979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.079642 (E_RNA) where: Base-Base interactions energy: -378.940 where: short stacking energy: -137.728 Base-Backbone interact. energy: 2.005 local terms energy: -137.144349 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -567.320434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.320434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.606105 (E_RNA) where: Base-Base interactions energy: -418.634 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.295 local terms energy: -150.710609 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -556.097773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.097773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.378102 (E_RNA) where: Base-Base interactions energy: -406.420 where: short stacking energy: -154.999 Base-Backbone interact. energy: -0.001 local terms energy: -150.143820 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -493.016011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.016011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.827324 (E_RNA) where: Base-Base interactions energy: -374.551 where: short stacking energy: -136.714 Base-Backbone interact. energy: 0.621 local terms energy: -119.896905 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -605.812025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.812025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.089129 (E_RNA) where: Base-Base interactions energy: -440.542 where: short stacking energy: -171.031 Base-Backbone interact. energy: -0.003 local terms energy: -166.684953 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -610.809317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.809317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.078371 (E_RNA) where: Base-Base interactions energy: -444.033 where: short stacking energy: -171.816 Base-Backbone interact. energy: -0.002 local terms energy: -167.043471 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -595.786775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.786775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.040622 (E_RNA) where: Base-Base interactions energy: -436.270 where: short stacking energy: -163.931 Base-Backbone interact. energy: -0.640 local terms energy: -159.130676 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -51.402 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: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -590.121385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.121385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.290052 (E_RNA) where: Base-Base interactions energy: -436.789 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.001 local terms energy: -153.572452 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -570.287426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.287426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.460678 (E_RNA) where: Base-Base interactions energy: -424.946 where: short stacking energy: -160.389 Base-Backbone interact. energy: -0.003 local terms energy: -145.511786 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -591.375166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.375166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.549394 (E_RNA) where: Base-Base interactions energy: -438.627 where: short stacking energy: -169.124 Base-Backbone interact. energy: -0.002 local terms energy: -152.920313 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -50.410 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: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -503.282335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.282335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.484182 (E_RNA) where: Base-Base interactions energy: -370.878 where: short stacking energy: -138.553 Base-Backbone interact. energy: -0.669 local terms energy: -133.937113 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -574.975991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.975991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.276610 (E_RNA) where: Base-Base interactions energy: -426.019 where: short stacking energy: -171.148 Base-Backbone interact. energy: -0.001 local terms energy: -149.256204 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -541.054369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.054369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.738860 (E_RNA) where: Base-Base interactions energy: -413.870 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.006 local terms energy: -127.863636 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -484.836390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.836390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.136432 (E_RNA) where: Base-Base interactions energy: -366.304 where: short stacking energy: -138.054 Base-Backbone interact. energy: -0.963 local terms energy: -120.869261 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 3.300 (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: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -606.028433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.028433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.140718 (E_RNA) where: Base-Base interactions energy: -439.594 where: short stacking energy: -174.547 Base-Backbone interact. energy: -0.004 local terms energy: -166.542517 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -607.775422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.775422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.916626 (E_RNA) where: Base-Base interactions energy: -442.265 where: short stacking energy: -172.408 Base-Backbone interact. energy: -0.002 local terms energy: -168.391717 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -53.018 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.742 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -593.294219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.294219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.621762 (E_RNA) where: Base-Base interactions energy: -435.870 where: short stacking energy: -170.695 Base-Backbone interact. energy: -0.004 local terms energy: -157.748136 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -49.054 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: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -598.884720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.884720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.081363 (E_RNA) where: Base-Base interactions energy: -431.980 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.002 local terms energy: -167.099817 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -573.043370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.043370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.967682 (E_RNA) where: Base-Base interactions energy: -419.873 where: short stacking energy: -163.050 Base-Backbone interact. energy: -0.005 local terms energy: -154.090111 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -45.634 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: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -569.371603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.371603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.577596 (E_RNA) where: Base-Base interactions energy: -414.696 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.004 local terms energy: -154.877146 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -47.037 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: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -574.848223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.848223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.477708 (E_RNA) where: Base-Base interactions energy: -423.652 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.016 local terms energy: -151.810438 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -493.104852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.104852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.782787 (E_RNA) where: Base-Base interactions energy: -361.117 where: short stacking energy: -134.112 Base-Backbone interact. energy: -0.241 local terms energy: -135.424749 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -538.078604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.078604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.300429 (E_RNA) where: Base-Base interactions energy: -405.834 where: short stacking energy: -153.770 Base-Backbone interact. energy: -0.021 local terms energy: -132.626590 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -502.196474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.196474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.187109 (E_RNA) where: Base-Base interactions energy: -367.870 where: short stacking energy: -131.663 Base-Backbone interact. energy: -0.075 local terms energy: -135.242797 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -40.588 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: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -604.403514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.403514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.687561 (E_RNA) where: Base-Base interactions energy: -445.464 where: short stacking energy: -173.061 Base-Backbone interact. energy: -0.001 local terms energy: -159.223042 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -605.955369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.955369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.388648 (E_RNA) where: Base-Base interactions energy: -442.925 where: short stacking energy: -169.362 Base-Backbone interact. energy: -0.001 local terms energy: -163.463226 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -49.942 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: 177 Temperature: 1.000000 Total energy: -602.895403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.895403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.929395 (E_RNA) where: Base-Base interactions energy: -443.086 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.002 local terms energy: -159.841068 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -591.592096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.592096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.734944 (E_RNA) where: Base-Base interactions energy: -436.742 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.001 local terms energy: -154.992030 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -571.017523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.017523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.342700 (E_RNA) where: Base-Base interactions energy: -422.326 where: short stacking energy: -157.490 Base-Backbone interact. energy: -0.003 local terms energy: -149.013485 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -47.593 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: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -590.931142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.931142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.286514 (E_RNA) where: Base-Base interactions energy: -432.760 where: short stacking energy: -165.282 Base-Backbone interact. energy: -0.010 local terms energy: -158.516287 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -554.107564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.107564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.418775 (E_RNA) where: Base-Base interactions energy: -414.127 where: short stacking energy: -157.176 Base-Backbone interact. energy: -0.002 local terms energy: -140.289269 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -556.995008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.995008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.340710 (E_RNA) where: Base-Base interactions energy: -408.238 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.220 local terms energy: -150.770563 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -489.209968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.209968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.125762 (E_RNA) where: Base-Base interactions energy: -355.737 where: short stacking energy: -133.176 Base-Backbone interact. energy: -0.327 local terms energy: -135.061722 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -514.202833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.202833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.701768 (E_RNA) where: Base-Base interactions energy: -387.369 where: short stacking energy: -146.202 Base-Backbone interact. energy: 3.957 local terms energy: -131.289635 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -610.754221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.754221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.926251 (E_RNA) where: Base-Base interactions energy: -443.490 where: short stacking energy: -172.023 Base-Backbone interact. energy: -0.011 local terms energy: -167.425137 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -50.365 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: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -609.071040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.071040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.269277 (E_RNA) where: Base-Base interactions energy: -445.775 where: short stacking energy: -174.952 Base-Backbone interact. energy: -0.166 local terms energy: -163.328072 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -49.975 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: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -591.343851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.343851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.767735 (E_RNA) where: Base-Base interactions energy: -434.224 where: short stacking energy: -168.926 Base-Backbone interact. energy: -0.004 local terms energy: -159.307439 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.767 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -594.228462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.228462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.437548 (E_RNA) where: Base-Base interactions energy: -438.469 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.003 local terms energy: -155.965541 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -583.570842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.570842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.322161 (E_RNA) where: Base-Base interactions energy: -431.513 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.006 local terms energy: -153.415124 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -555.017123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.017123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.383401 (E_RNA) where: Base-Base interactions energy: -404.493 where: short stacking energy: -152.600 Base-Backbone interact. energy: -0.013 local terms energy: -151.517567 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -563.311104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.311104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.674866 (E_RNA) where: Base-Base interactions energy: -427.315 where: short stacking energy: -163.333 Base-Backbone interact. energy: -0.001 local terms energy: -141.253786 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.895 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -541.356630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.356630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.635901 (E_RNA) where: Base-Base interactions energy: -418.083 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.004 local terms energy: -123.548190 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -524.048486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.048486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.506719 (E_RNA) where: Base-Base interactions energy: -397.292 where: short stacking energy: -150.918 Base-Backbone interact. energy: -0.973 local terms energy: -126.242123 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -40.592 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: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -457.688730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.688730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.114901 (E_RNA) where: Base-Base interactions energy: -337.958 where: short stacking energy: -126.624 Base-Backbone interact. energy: 0.405 local terms energy: -129.562735 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -33.979 Dist. restrs. and SS energy: 9.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -613.885506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.885506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.997281 (E_RNA) where: Base-Base interactions energy: -445.171 where: short stacking energy: -172.794 Base-Backbone interact. energy: -0.130 local terms energy: -168.695600 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -606.388295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.388295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.926373 (E_RNA) where: Base-Base interactions energy: -438.499 where: short stacking energy: -169.255 Base-Backbone interact. energy: -0.001 local terms energy: -168.426354 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -50.492 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: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -600.900709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.900709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.226862 (E_RNA) where: Base-Base interactions energy: -439.821 where: short stacking energy: -173.743 Base-Backbone interact. energy: -0.041 local terms energy: -162.895133 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -597.256367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.256367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.377412 (E_RNA) where: Base-Base interactions energy: -435.930 where: short stacking energy: -171.563 Base-Backbone interact. energy: -0.001 local terms energy: -161.446423 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -52.626 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: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -580.682156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.682156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.983248 (E_RNA) where: Base-Base interactions energy: -427.364 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.014 local terms energy: -155.927288 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.323 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -579.718405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.718405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.839835 (E_RNA) where: Base-Base interactions energy: -433.534 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.003 local terms energy: -146.774701 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -560.792198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.792198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.149811 (E_RNA) where: Base-Base interactions energy: -417.182 where: short stacking energy: -162.291 Base-Backbone interact. energy: -0.002 local terms energy: -144.721079 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -561.252694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.252694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.344112 (E_RNA) where: Base-Base interactions energy: -404.445 where: short stacking energy: -154.824 Base-Backbone interact. energy: -0.003 local terms energy: -156.896033 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -50.416 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: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -513.081224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.081224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.487548 (E_RNA) where: Base-Base interactions energy: -377.211 where: short stacking energy: -140.504 Base-Backbone interact. energy: 0.423 local terms energy: -138.699637 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 2.406 (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: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -450.887346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.887346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.977234 (E_RNA) where: Base-Base interactions energy: -336.039 where: short stacking energy: -115.305 Base-Backbone interact. energy: -1.392 local terms energy: -116.545391 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -32.571 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -612.614448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.614448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.732422 (E_RNA) where: Base-Base interactions energy: -445.761 where: short stacking energy: -177.854 Base-Backbone interact. energy: -0.127 local terms energy: -166.844556 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -52.313 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -619.198207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.198207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.295474 (E_RNA) where: Base-Base interactions energy: -449.802 where: short stacking energy: -175.443 Base-Backbone interact. energy: -0.001 local terms energy: -169.492273 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -53.455 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -598.474780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.474780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.738143 (E_RNA) where: Base-Base interactions energy: -432.999 where: short stacking energy: -168.260 Base-Backbone interact. energy: -0.001 local terms energy: -165.738236 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -595.288418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.288418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.997212 (E_RNA) where: Base-Base interactions energy: -429.820 where: short stacking energy: -168.525 Base-Backbone interact. energy: -0.002 local terms energy: -167.635856 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -53.276 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -583.511960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.511960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.850906 (E_RNA) where: Base-Base interactions energy: -429.768 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.004 local terms energy: -155.718616 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -562.423314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.423314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.717220 (E_RNA) where: Base-Base interactions energy: -418.998 where: short stacking energy: -156.049 Base-Backbone interact. energy: -0.003 local terms energy: -143.716123 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -47.325 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: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -572.979605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.979605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.385051 (E_RNA) where: Base-Base interactions energy: -425.540 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.000 local terms energy: -147.844590 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -49.126 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: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -551.860513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.860513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.139765 (E_RNA) where: Base-Base interactions energy: -411.895 where: short stacking energy: -157.803 Base-Backbone interact. energy: -0.003 local terms energy: -140.241780 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -47.695 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: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -476.363956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.363956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.486213 (E_RNA) where: Base-Base interactions energy: -360.042 where: short stacking energy: -130.572 Base-Backbone interact. energy: -0.553 local terms energy: -118.890433 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -478.812669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.812669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.990242 (E_RNA) where: Base-Base interactions energy: -369.799 where: short stacking energy: -140.909 Base-Backbone interact. energy: -0.496 local terms energy: -113.695441 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -11.058 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 5.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -611.582705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.582705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.773614 (E_RNA) where: Base-Base interactions energy: -444.050 where: short stacking energy: -169.796 Base-Backbone interact. energy: -0.002 local terms energy: -167.722322 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -609.979746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.979746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.306168 (E_RNA) where: Base-Base interactions energy: -437.436 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.001 local terms energy: -172.869810 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -603.188541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.188541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.557619 (E_RNA) where: Base-Base interactions energy: -438.968 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.001 local terms energy: -164.588924 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -588.995119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.995119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.246737 (E_RNA) where: Base-Base interactions energy: -436.966 where: short stacking energy: -167.439 Base-Backbone interact. energy: -0.021 local terms energy: -153.003063 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -592.513373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.513373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.680438 (E_RNA) where: Base-Base interactions energy: -433.737 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.001 local terms energy: -159.113761 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -580.118161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.118161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.247152 (E_RNA) where: Base-Base interactions energy: -428.928 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.003 local terms energy: -151.316324 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -566.386175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.386175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.574675 (E_RNA) where: Base-Base interactions energy: -422.635 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.008 local terms energy: -146.711788 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.781 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -547.041549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.041549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.507867 (E_RNA) where: Base-Base interactions energy: -404.335 where: short stacking energy: -154.761 Base-Backbone interact. energy: -0.047 local terms energy: -143.125088 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -46.023 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: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -483.896661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.896661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.582715 (E_RNA) where: Base-Base interactions energy: -351.401 where: short stacking energy: -120.829 Base-Backbone interact. energy: -0.416 local terms energy: -132.766478 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -492.923105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.923105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.530019 (E_RNA) where: Base-Base interactions energy: -385.307 where: short stacking energy: -142.614 Base-Backbone interact. energy: 5.027 local terms energy: -113.249147 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -40.133 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: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -611.281780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.281780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.551761 (E_RNA) where: Base-Base interactions energy: -440.862 where: short stacking energy: -172.775 Base-Backbone interact. energy: -0.001 local terms energy: -170.688547 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -602.295762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.295762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.326728 (E_RNA) where: Base-Base interactions energy: -440.086 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.009 local terms energy: -162.231154 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -51.755 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: 182 Temperature: 1.000000 Total energy: -593.355654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.355654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.378187 (E_RNA) where: Base-Base interactions energy: -439.067 where: short stacking energy: -165.766 Base-Backbone interact. energy: -0.010 local terms energy: -155.060678 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -593.197654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.197654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.381111 (E_RNA) where: Base-Base interactions energy: -436.802 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.004 local terms energy: -156.575081 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -50.645 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: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -581.718821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.718821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.944630 (E_RNA) where: Base-Base interactions energy: -426.720 where: short stacking energy: -160.930 Base-Backbone interact. energy: -0.001 local terms energy: -155.224402 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -48.354 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: 182 Temperature: 1.150000 Total energy: -578.026920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.026920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.088002 (E_RNA) where: Base-Base interactions energy: -430.255 where: short stacking energy: -168.429 Base-Backbone interact. energy: -0.001 local terms energy: -147.831454 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -49.913 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: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -549.171599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.171599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.683990 (E_RNA) where: Base-Base interactions energy: -416.566 where: short stacking energy: -161.198 Base-Backbone interact. energy: -0.002 local terms energy: -135.499427 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.383 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -560.028738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.028738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.769546 (E_RNA) where: Base-Base interactions energy: -409.625 where: short stacking energy: -162.583 Base-Backbone interact. energy: -0.002 local terms energy: -152.699979 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -526.049499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.049499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.360541 (E_RNA) where: Base-Base interactions energy: -393.270 where: short stacking energy: -144.827 Base-Backbone interact. energy: 1.168 local terms energy: -134.258961 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -41.505 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: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -478.530484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.530484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.134594 (E_RNA) where: Base-Base interactions energy: -367.918 where: short stacking energy: -141.730 Base-Backbone interact. energy: -0.408 local terms energy: -111.808502 where: bonds (distance) C4'-P energy: -1.440 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -612.380635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.380635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.585295 (E_RNA) where: Base-Base interactions energy: -441.680 where: short stacking energy: -172.148 Base-Backbone interact. energy: -0.001 local terms energy: -170.904388 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -50.836 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: 183 Temperature: 0.950000 Total energy: -609.139891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.139891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.267756 (E_RNA) where: Base-Base interactions energy: -443.864 where: short stacking energy: -173.261 Base-Backbone interact. energy: -0.002 local terms energy: -165.402172 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -50.682 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: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -593.270479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.270479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.520229 (E_RNA) where: Base-Base interactions energy: -439.104 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.009 local terms energy: -154.754147 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -590.001431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.001431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.200720 (E_RNA) where: Base-Base interactions energy: -428.281 where: short stacking energy: -169.451 Base-Backbone interact. energy: -0.001 local terms energy: -161.919375 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -585.057247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.057247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.227392 (E_RNA) where: Base-Base interactions energy: -438.570 where: short stacking energy: -166.842 Base-Backbone interact. energy: -0.002 local terms energy: -146.655697 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -584.061580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.061580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.483497 (E_RNA) where: Base-Base interactions energy: -420.336 where: short stacking energy: -158.530 Base-Backbone interact. energy: 0.340 local terms energy: -164.487490 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -556.465350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.465350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.675989 (E_RNA) where: Base-Base interactions energy: -428.309 where: short stacking energy: -159.146 Base-Backbone interact. energy: -0.001 local terms energy: -128.365999 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -13.234 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -551.316534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.316534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.676720 (E_RNA) where: Base-Base interactions energy: -408.664 where: short stacking energy: -155.397 Base-Backbone interact. energy: -0.069 local terms energy: -142.943565 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -496.062848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.062848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.496960 (E_RNA) where: Base-Base interactions energy: -362.986 where: short stacking energy: -129.057 Base-Backbone interact. energy: 0.025 local terms energy: -134.535418 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -482.543929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.543929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.126749 (E_RNA) where: Base-Base interactions energy: -352.504 where: short stacking energy: -130.938 Base-Backbone interact. energy: -0.176 local terms energy: -131.447469 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -609.095177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.095177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.143336 (E_RNA) where: Base-Base interactions energy: -441.051 where: short stacking energy: -171.008 Base-Backbone interact. energy: -0.043 local terms energy: -168.049903 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -52.121 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: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -615.474072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.474072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.533322 (E_RNA) where: Base-Base interactions energy: -445.540 where: short stacking energy: -172.385 Base-Backbone interact. energy: -0.000 local terms energy: -169.992722 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -49.599 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: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -595.774734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.774734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.285676 (E_RNA) where: Base-Base interactions energy: -436.216 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.001 local terms energy: -160.068655 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -592.135119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.135119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.400438 (E_RNA) where: Base-Base interactions energy: -430.629 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.009 local terms energy: -163.535921 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -578.205164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.205164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.669304 (E_RNA) where: Base-Base interactions energy: -429.317 where: short stacking energy: -168.411 Base-Backbone interact. energy: -0.000 local terms energy: -149.351820 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -582.497776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.497776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.595764 (E_RNA) where: Base-Base interactions energy: -430.180 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.002 local terms energy: -152.413709 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -561.938339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.938339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.126412 (E_RNA) where: Base-Base interactions energy: -423.102 where: short stacking energy: -163.807 Base-Backbone interact. energy: -0.071 local terms energy: -139.192881 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -560.823270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.823270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.296004 (E_RNA) where: Base-Base interactions energy: -417.692 where: short stacking energy: -158.809 Base-Backbone interact. energy: -0.007 local terms energy: -143.596962 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -517.096303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.096303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.723282 (E_RNA) where: Base-Base interactions energy: -381.489 where: short stacking energy: -142.299 Base-Backbone interact. energy: -0.395 local terms energy: -135.840037 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -487.700152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.700152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.840153 (E_RNA) where: Base-Base interactions energy: -372.357 where: short stacking energy: -136.753 Base-Backbone interact. energy: 0.385 local terms energy: -117.867397 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -610.017359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.017359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.188273 (E_RNA) where: Base-Base interactions energy: -442.380 where: short stacking energy: -172.104 Base-Backbone interact. energy: -0.000 local terms energy: -167.808405 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -50.185 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: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -604.365471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.365471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.522334 (E_RNA) where: Base-Base interactions energy: -447.025 where: short stacking energy: -174.887 Base-Backbone interact. energy: -0.157 local terms energy: -157.340325 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -52.650 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: 185 Temperature: 1.000000 Total energy: -598.010231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.010231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.372983 (E_RNA) where: Base-Base interactions energy: -440.177 where: short stacking energy: -167.065 Base-Backbone interact. energy: -0.006 local terms energy: -158.190342 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -588.954963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.954963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.485151 (E_RNA) where: Base-Base interactions energy: -434.057 where: short stacking energy: -167.823 Base-Backbone interact. energy: -0.005 local terms energy: -155.423368 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -574.778193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.778193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.190974 (E_RNA) where: Base-Base interactions energy: -421.996 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.009 local terms energy: -154.444293 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -564.454723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.454723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.874842 (E_RNA) where: Base-Base interactions energy: -421.065 where: short stacking energy: -162.379 Base-Backbone interact. energy: -0.043 local terms energy: -143.766431 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -46.353 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: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -565.671042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.671042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.067730 (E_RNA) where: Base-Base interactions energy: -419.620 where: short stacking energy: -160.679 Base-Backbone interact. energy: -0.008 local terms energy: -146.439692 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -548.606019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.606019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.018052 (E_RNA) where: Base-Base interactions energy: -411.415 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.002 local terms energy: -137.600846 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -518.084917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.084917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.084034 (E_RNA) where: Base-Base interactions energy: -386.743 where: short stacking energy: -146.360 Base-Backbone interact. energy: -1.055 local terms energy: -131.286642 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -492.451528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.451528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.972536 (E_RNA) where: Base-Base interactions energy: -365.433 where: short stacking energy: -134.519 Base-Backbone interact. energy: 1.170 local terms energy: -130.709133 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 2.521 (S_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: 186 Temperature: 0.900000 Total energy: -607.980143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.980143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.243661 (E_RNA) where: Base-Base interactions energy: -440.072 where: short stacking energy: -166.866 Base-Backbone interact. energy: -0.000 local terms energy: -168.171419 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -608.207074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.207074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.390201 (E_RNA) where: Base-Base interactions energy: -443.149 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.125 local terms energy: -165.115831 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -49.296 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: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -596.727869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.727869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.899511 (E_RNA) where: Base-Base interactions energy: -438.431 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.001 local terms energy: -158.468267 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -597.569132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.569132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.734425 (E_RNA) where: Base-Base interactions energy: -442.543 where: short stacking energy: -170.812 Base-Backbone interact. energy: -0.003 local terms energy: -155.188281 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -573.716043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.716043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.942989 (E_RNA) where: Base-Base interactions energy: -430.986 where: short stacking energy: -164.800 Base-Backbone interact. energy: 1.080 local terms energy: -144.549618 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -565.808224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.808224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.162298 (E_RNA) where: Base-Base interactions energy: -410.947 where: short stacking energy: -158.494 Base-Backbone interact. energy: -0.006 local terms energy: -155.209358 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -46.972 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: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -569.713563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.713563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.347864 (E_RNA) where: Base-Base interactions energy: -419.522 where: short stacking energy: -160.966 Base-Backbone interact. energy: -0.001 local terms energy: -150.849160 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -558.748760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.748760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.993857 (E_RNA) where: Base-Base interactions energy: -415.890 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.057 local terms energy: -143.046829 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -529.329861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.329861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.597192 (E_RNA) where: Base-Base interactions energy: -389.139 where: short stacking energy: -140.411 Base-Backbone interact. energy: -0.258 local terms energy: -140.200708 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -489.073467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.073467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.414641 (E_RNA) where: Base-Base interactions energy: -362.954 where: short stacking energy: -139.040 Base-Backbone interact. energy: -0.501 local terms energy: -128.959429 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 3.341 (S_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: 187 Temperature: 0.900000 Total energy: -603.606907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.606907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.964419 (E_RNA) where: Base-Base interactions energy: -444.098 where: short stacking energy: -170.500 Base-Backbone interact. energy: -0.001 local terms energy: -159.866057 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -49.052 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: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -601.522542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.522542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.551571 (E_RNA) where: Base-Base interactions energy: -448.894 where: short stacking energy: -173.417 Base-Backbone interact. energy: -0.003 local terms energy: -152.654742 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -49.129 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: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -606.183596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.183596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.639729 (E_RNA) where: Base-Base interactions energy: -440.781 where: short stacking energy: -172.027 Base-Backbone interact. energy: -0.002 local terms energy: -165.855994 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -588.827162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.827162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.839420 (E_RNA) where: Base-Base interactions energy: -438.826 where: short stacking energy: -167.985 Base-Backbone interact. energy: -0.003 local terms energy: -151.853829 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.844 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -585.478489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.478489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.630405 (E_RNA) where: Base-Base interactions energy: -440.241 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.002 local terms energy: -145.388072 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -49.008 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: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -586.396414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.396414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.553791 (E_RNA) where: Base-Base interactions energy: -428.456 where: short stacking energy: -167.045 Base-Backbone interact. energy: -0.002 local terms energy: -158.920443 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -551.586184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.586184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.221135 (E_RNA) where: Base-Base interactions energy: -422.244 where: short stacking energy: -157.988 Base-Backbone interact. energy: -0.309 local terms energy: -129.667926 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -568.901374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.901374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.236745 (E_RNA) where: Base-Base interactions energy: -424.211 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.001 local terms energy: -145.407075 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -500.172815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.172815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.487114 (E_RNA) where: Base-Base interactions energy: -368.753 where: short stacking energy: -144.563 Base-Backbone interact. energy: -0.448 local terms energy: -132.286034 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -476.807738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.807738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.564658 (E_RNA) where: Base-Base interactions energy: -357.943 where: short stacking energy: -138.212 Base-Backbone interact. energy: -0.143 local terms energy: -121.478595 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -35.384 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: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -606.961127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.961127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.080497 (E_RNA) where: Base-Base interactions energy: -435.487 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.043 local terms energy: -171.549596 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -600.445371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.445371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.923230 (E_RNA) where: Base-Base interactions energy: -445.888 where: short stacking energy: -175.810 Base-Backbone interact. energy: -0.241 local terms energy: -154.794326 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -591.012264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.012264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.277410 (E_RNA) where: Base-Base interactions energy: -440.967 where: short stacking energy: -166.845 Base-Backbone interact. energy: -0.010 local terms energy: -150.299878 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -596.494815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.494815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.782375 (E_RNA) where: Base-Base interactions energy: -429.456 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.001 local terms energy: -167.325310 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -593.559104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.559104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.709023 (E_RNA) where: Base-Base interactions energy: -430.816 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.002 local terms energy: -162.890308 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -572.834138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.834138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.528616 (E_RNA) where: Base-Base interactions energy: -422.316 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.001 local terms energy: -151.210927 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -568.591418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.591418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.186039 (E_RNA) where: Base-Base interactions energy: -428.533 where: short stacking energy: -167.595 Base-Backbone interact. energy: -0.059 local terms energy: -140.593712 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -49.088 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: 188 Temperature: 1.250000 Total energy: -561.294651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.294651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.936571 (E_RNA) where: Base-Base interactions energy: -412.615 where: short stacking energy: -160.698 Base-Backbone interact. energy: -0.005 local terms energy: -150.478337 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -490.872885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.872885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.396492 (E_RNA) where: Base-Base interactions energy: -366.493 where: short stacking energy: -132.972 Base-Backbone interact. energy: -1.029 local terms energy: -127.874521 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 4.524 (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: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -460.202123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.202123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.182138 (E_RNA) where: Base-Base interactions energy: -343.782 where: short stacking energy: -129.984 Base-Backbone interact. energy: 0.996 local terms energy: -120.395740 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -609.029396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.029396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.161674 (E_RNA) where: Base-Base interactions energy: -450.083 where: short stacking energy: -171.173 Base-Backbone interact. energy: -0.002 local terms energy: -159.076783 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -51.094 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: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -609.188111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.188111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.473198 (E_RNA) where: Base-Base interactions energy: -447.510 where: short stacking energy: -174.426 Base-Backbone interact. energy: -0.002 local terms energy: -161.961308 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -48.737 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: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -592.086583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.086583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.366570 (E_RNA) where: Base-Base interactions energy: -434.247 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.412 local terms energy: -157.706670 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -49.891 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: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -589.814221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.814221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.050366 (E_RNA) where: Base-Base interactions energy: -430.434 where: short stacking energy: -161.873 Base-Backbone interact. energy: -0.000 local terms energy: -159.616646 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -49.943 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: 189 Temperature: 1.100000 Total energy: -603.967843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.967843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.064734 (E_RNA) where: Base-Base interactions energy: -442.128 where: short stacking energy: -170.274 Base-Backbone interact. energy: -0.001 local terms energy: -161.936093 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -581.995889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.995889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.223200 (E_RNA) where: Base-Base interactions energy: -427.127 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.002 local terms energy: -155.094448 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -46.923 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: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -562.787926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.787926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.183563 (E_RNA) where: Base-Base interactions energy: -417.831 where: short stacking energy: -157.925 Base-Backbone interact. energy: -0.006 local terms energy: -145.346150 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -48.203 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: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -549.665515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.665515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.896247 (E_RNA) where: Base-Base interactions energy: -416.735 where: short stacking energy: -158.645 Base-Backbone interact. energy: -0.004 local terms energy: -134.457250 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -490.024889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.024889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.494154 (E_RNA) where: Base-Base interactions energy: -369.934 where: short stacking energy: -129.953 Base-Backbone interact. energy: -0.598 local terms energy: -122.962111 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 3.469 (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: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -459.876609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.876609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.132157 (E_RNA) where: Base-Base interactions energy: -345.115 where: short stacking energy: -132.364 Base-Backbone interact. energy: -0.345 local terms energy: -115.672232 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -614.681433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.681433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.739602 (E_RNA) where: Base-Base interactions energy: -443.908 where: short stacking energy: -171.828 Base-Backbone interact. energy: -0.000 local terms energy: -170.831465 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -605.933745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.933745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.093521 (E_RNA) where: Base-Base interactions energy: -437.811 where: short stacking energy: -167.905 Base-Backbone interact. energy: -0.122 local terms energy: -168.160439 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -50.028 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: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -591.221016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.221016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.398453 (E_RNA) where: Base-Base interactions energy: -433.652 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.002 local terms energy: -157.744899 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -598.680789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.680789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.924508 (E_RNA) where: Base-Base interactions energy: -433.287 where: short stacking energy: -167.823 Base-Backbone interact. energy: -0.009 local terms energy: -165.628062 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -586.243600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.243600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.604254 (E_RNA) where: Base-Base interactions energy: -438.584 where: short stacking energy: -174.076 Base-Backbone interact. energy: -0.303 local terms energy: -147.716613 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -582.906973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.906973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.266187 (E_RNA) where: Base-Base interactions energy: -429.119 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.002 local terms energy: -154.144773 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -562.633192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.633192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.808758 (E_RNA) where: Base-Base interactions energy: -420.836 where: short stacking energy: -158.671 Base-Backbone interact. energy: 1.333 local terms energy: -143.623941 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -556.461414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.461414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.719100 (E_RNA) where: Base-Base interactions energy: -414.648 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.576 local terms energy: -141.509247 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -476.590480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.590480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.646699 (E_RNA) where: Base-Base interactions energy: -351.196 where: short stacking energy: -131.391 Base-Backbone interact. energy: -0.872 local terms energy: -126.579030 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -484.973535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.973535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.132949 (E_RNA) where: Base-Base interactions energy: -361.523 where: short stacking energy: -138.354 Base-Backbone interact. energy: 1.434 local terms energy: -132.044142 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 7.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -613.336822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.336822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.488628 (E_RNA) where: Base-Base interactions energy: -446.447 where: short stacking energy: -176.917 Base-Backbone interact. energy: -0.000 local terms energy: -167.041019 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -50.279 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: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -598.518022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.518022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.698903 (E_RNA) where: Base-Base interactions energy: -439.786 where: short stacking energy: -172.278 Base-Backbone interact. energy: -0.002 local terms energy: -158.911011 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -50.598 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: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -589.732532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.732532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.845843 (E_RNA) where: Base-Base interactions energy: -434.858 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.282 local terms energy: -154.706304 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -580.962020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.962020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.166306 (E_RNA) where: Base-Base interactions energy: -437.741 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.043 local terms energy: -143.381915 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -48.333 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: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -582.836038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.836038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.085922 (E_RNA) where: Base-Base interactions energy: -432.603 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.001 local terms energy: -150.481684 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -48.312 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: 191 Temperature: 1.150000 Total energy: -572.167654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.167654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.452964 (E_RNA) where: Base-Base interactions energy: -424.997 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.010 local terms energy: -147.445319 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -564.954036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.954036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.223494 (E_RNA) where: Base-Base interactions energy: -418.586 where: short stacking energy: -162.854 Base-Backbone interact. energy: -0.291 local terms energy: -146.345612 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -48.515 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: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -554.923017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.923017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.243582 (E_RNA) where: Base-Base interactions energy: -414.554 where: short stacking energy: -163.291 Base-Backbone interact. energy: -0.001 local terms energy: -140.689037 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -48.077 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: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -482.885158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.885158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.618259 (E_RNA) where: Base-Base interactions energy: -368.198 where: short stacking energy: -138.793 Base-Backbone interact. energy: -0.244 local terms energy: -118.176756 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -511.582489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.582489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.020615 (E_RNA) where: Base-Base interactions energy: -383.306 where: short stacking energy: -143.273 Base-Backbone interact. energy: 2.652 local terms energy: -132.366906 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -614.425993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.425993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.571971 (E_RNA) where: Base-Base interactions energy: -451.959 where: short stacking energy: -173.930 Base-Backbone interact. energy: -0.000 local terms energy: -164.190634 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -603.615044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.615044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.747022 (E_RNA) where: Base-Base interactions energy: -443.842 where: short stacking energy: -173.810 Base-Backbone interact. energy: -0.042 local terms energy: -159.862480 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -596.175528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.175528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.862902 (E_RNA) where: Base-Base interactions energy: -429.576 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.002 local terms energy: -167.284977 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -596.083589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.083589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.367411 (E_RNA) where: Base-Base interactions energy: -429.078 where: short stacking energy: -167.602 Base-Backbone interact. energy: -0.000 local terms energy: -167.288852 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -573.894365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.894365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.050920 (E_RNA) where: Base-Base interactions energy: -420.085 where: short stacking energy: -159.973 Base-Backbone interact. energy: -0.001 local terms energy: -154.380660 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -575.362793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.362793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.612738 (E_RNA) where: Base-Base interactions energy: -425.970 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.001 local terms energy: -149.641638 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -577.396315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.396315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.083350 (E_RNA) where: Base-Base interactions energy: -424.783 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.001 local terms energy: -153.299995 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -570.664527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.664527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.027280 (E_RNA) where: Base-Base interactions energy: -416.065 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.043 local terms energy: -155.187924 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -520.426816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.426816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.855030 (E_RNA) where: Base-Base interactions energy: -377.451 where: short stacking energy: -137.891 Base-Backbone interact. energy: -0.376 local terms energy: -143.028455 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -40.599 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: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -486.210752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.210752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.521661 (E_RNA) where: Base-Base interactions energy: -359.625 where: short stacking energy: -128.962 Base-Backbone interact. energy: -0.395 local terms energy: -127.501970 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -616.207823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.207823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.416093 (E_RNA) where: Base-Base interactions energy: -449.934 where: short stacking energy: -176.919 Base-Backbone interact. energy: -0.000 local terms energy: -166.580011 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -606.371561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.371561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.409917 (E_RNA) where: Base-Base interactions energy: -441.681 where: short stacking energy: -168.990 Base-Backbone interact. energy: -0.043 local terms energy: -164.686203 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -589.418764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.418764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.744174 (E_RNA) where: Base-Base interactions energy: -426.770 where: short stacking energy: -161.581 Base-Backbone interact. energy: -0.003 local terms energy: -162.971018 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -587.126873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.126873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.219121 (E_RNA) where: Base-Base interactions energy: -431.058 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.001 local terms energy: -156.160601 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -51.520 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: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -587.119989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.119989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.741740 (E_RNA) where: Base-Base interactions energy: -428.727 where: short stacking energy: -169.858 Base-Backbone interact. energy: -0.000 local terms energy: -159.014427 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -49.449 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: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -580.197933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.197933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.647135 (E_RNA) where: Base-Base interactions energy: -433.926 where: short stacking energy: -169.887 Base-Backbone interact. energy: -0.002 local terms energy: -146.718474 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -50.787 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: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -563.479322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.479322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.826136 (E_RNA) where: Base-Base interactions energy: -416.997 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.001 local terms energy: -146.828822 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -48.898 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: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -560.336546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.336546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.320213 (E_RNA) where: Base-Base interactions energy: -418.080 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.012 local terms energy: -143.228919 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -519.034338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.034338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.748443 (E_RNA) where: Base-Base interactions energy: -392.167 where: short stacking energy: -144.309 Base-Backbone interact. energy: -0.146 local terms energy: -127.435823 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -480.070004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.070004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.560926 (E_RNA) where: Base-Base interactions energy: -349.292 where: short stacking energy: -138.195 Base-Backbone interact. energy: -0.309 local terms energy: -137.959878 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 7.491 (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: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -615.632056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.632056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.735441 (E_RNA) where: Base-Base interactions energy: -449.943 where: short stacking energy: -172.399 Base-Backbone interact. energy: -0.001 local terms energy: -165.791361 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -52.635 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -603.926439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.926439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.354983 (E_RNA) where: Base-Base interactions energy: -440.050 where: short stacking energy: -172.162 Base-Backbone interact. energy: -0.002 local terms energy: -164.340969 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -591.096986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.096986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.292231 (E_RNA) where: Base-Base interactions energy: -434.620 where: short stacking energy: -170.775 Base-Backbone interact. energy: -0.001 local terms energy: -156.760572 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -589.149168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.149168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.160054 (E_RNA) where: Base-Base interactions energy: -430.287 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.002 local terms energy: -158.870848 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -587.319845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.319845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.505545 (E_RNA) where: Base-Base interactions energy: -434.370 where: short stacking energy: -168.681 Base-Backbone interact. energy: -0.004 local terms energy: -153.297076 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -578.644662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.644662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.779752 (E_RNA) where: Base-Base interactions energy: -427.677 where: short stacking energy: -167.775 Base-Backbone interact. energy: -0.001 local terms energy: -151.102120 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -49.805 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: 194 Temperature: 1.200000 Total energy: -568.179277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.179277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.911583 (E_RNA) where: Base-Base interactions energy: -409.249 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.001 local terms energy: -159.661784 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -47.147 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: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -555.342002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.342002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.661655 (E_RNA) where: Base-Base interactions energy: -409.774 where: short stacking energy: -155.934 Base-Backbone interact. energy: -0.002 local terms energy: -145.885221 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -487.351731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.351731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.375617 (E_RNA) where: Base-Base interactions energy: -364.905 where: short stacking energy: -128.423 Base-Backbone interact. energy: -0.677 local terms energy: -122.793893 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -32.687 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -496.302243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.302243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.765413 (E_RNA) where: Base-Base interactions energy: -379.072 where: short stacking energy: -138.993 Base-Backbone interact. energy: -0.731 local terms energy: -116.961972 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -35.827 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: 195 Temperature: 0.900000 Total energy: -608.779040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.779040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.916629 (E_RNA) where: Base-Base interactions energy: -441.390 where: short stacking energy: -171.952 Base-Backbone interact. energy: -0.001 local terms energy: -167.525983 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -50.741 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: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -605.893648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.893648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.907478 (E_RNA) where: Base-Base interactions energy: -444.094 where: short stacking energy: -172.188 Base-Backbone interact. energy: -0.007 local terms energy: -161.806684 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -53.068 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -594.732437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.732437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.950904 (E_RNA) where: Base-Base interactions energy: -438.656 where: short stacking energy: -174.031 Base-Backbone interact. energy: -0.003 local terms energy: -156.292201 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -48.056 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: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -585.377528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.377528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.622389 (E_RNA) where: Base-Base interactions energy: -428.316 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.004 local terms energy: -157.301938 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -589.593355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.593355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.749005 (E_RNA) where: Base-Base interactions energy: -433.977 where: short stacking energy: -169.498 Base-Backbone interact. energy: -0.156 local terms energy: -155.615536 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -574.491331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.491331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.730871 (E_RNA) where: Base-Base interactions energy: -422.258 where: short stacking energy: -160.618 Base-Backbone interact. energy: -0.001 local terms energy: -152.471665 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -48.445 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: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -582.434837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.434837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.980208 (E_RNA) where: Base-Base interactions energy: -421.943 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.002 local terms energy: -161.035130 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -558.549692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.549692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.765133 (E_RNA) where: Base-Base interactions energy: -414.483 where: short stacking energy: -158.784 Base-Backbone interact. energy: -0.002 local terms energy: -144.280093 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -48.613 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: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -483.332176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.332176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.770017 (E_RNA) where: Base-Base interactions energy: -345.973 where: short stacking energy: -137.759 Base-Backbone interact. energy: -1.802 local terms energy: -139.995407 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -40.042 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: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -501.674785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.674785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.108186 (E_RNA) where: Base-Base interactions energy: -372.786 where: short stacking energy: -142.810 Base-Backbone interact. energy: 2.040 local terms energy: -131.362501 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -39.181 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: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -613.763033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.763033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.019335 (E_RNA) where: Base-Base interactions energy: -445.754 where: short stacking energy: -174.422 Base-Backbone interact. energy: -0.001 local terms energy: -168.264739 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -598.525429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.525429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.670460 (E_RNA) where: Base-Base interactions energy: -436.897 where: short stacking energy: -174.781 Base-Backbone interact. energy: -0.003 local terms energy: -161.770131 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -602.061191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.061191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.231218 (E_RNA) where: Base-Base interactions energy: -443.815 where: short stacking energy: -171.873 Base-Backbone interact. energy: -0.005 local terms energy: -158.411318 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -590.657105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.657105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.908342 (E_RNA) where: Base-Base interactions energy: -431.440 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.174 local terms energy: -159.294524 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -49.103 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: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -581.288138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.288138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.473159 (E_RNA) where: Base-Base interactions energy: -437.520 where: short stacking energy: -168.220 Base-Backbone interact. energy: -0.005 local terms energy: -143.947916 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -573.890832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.890832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.094710 (E_RNA) where: Base-Base interactions energy: -427.082 where: short stacking energy: -161.605 Base-Backbone interact. energy: -0.013 local terms energy: -146.999621 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -568.744611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.744611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.007038 (E_RNA) where: Base-Base interactions energy: -419.086 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.010 local terms energy: -149.911479 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -47.735 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: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -553.482340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.482340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.937415 (E_RNA) where: Base-Base interactions energy: -416.936 where: short stacking energy: -156.102 Base-Backbone interact. energy: -0.003 local terms energy: -137.176470 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -501.252761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.252761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.938365 (E_RNA) where: Base-Base interactions energy: -382.392 where: short stacking energy: -139.773 Base-Backbone interact. energy: 0.273 local terms energy: -119.818788 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -480.507727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.507727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.817765 (E_RNA) where: Base-Base interactions energy: -366.590 where: short stacking energy: -132.826 Base-Backbone interact. energy: 2.429 local terms energy: -120.657148 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -619.810009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.810009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.999707 (E_RNA) where: Base-Base interactions energy: -445.144 where: short stacking energy: -165.777 Base-Backbone interact. energy: -0.003 local terms energy: -174.852584 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -608.323439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.323439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.611699 (E_RNA) where: Base-Base interactions energy: -442.396 where: short stacking energy: -170.869 Base-Backbone interact. energy: -0.003 local terms energy: -166.212917 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -598.076808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.076808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.110466 (E_RNA) where: Base-Base interactions energy: -431.558 where: short stacking energy: -169.123 Base-Backbone interact. energy: -0.000 local terms energy: -166.551742 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -589.251621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.251621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.827595 (E_RNA) where: Base-Base interactions energy: -434.509 where: short stacking energy: -170.903 Base-Backbone interact. energy: -0.003 local terms energy: -155.315092 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -50.429 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: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -586.672793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.672793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.832346 (E_RNA) where: Base-Base interactions energy: -430.158 where: short stacking energy: -167.777 Base-Backbone interact. energy: -0.000 local terms energy: -156.674346 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -573.025535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.025535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.692359 (E_RNA) where: Base-Base interactions energy: -420.406 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.160 local terms energy: -153.126684 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -48.809 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: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -562.875195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.875195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.983035 (E_RNA) where: Base-Base interactions energy: -423.272 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.178 local terms energy: -139.533199 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -530.095564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.095564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.396551 (E_RNA) where: Base-Base interactions energy: -400.144 where: short stacking energy: -147.529 Base-Backbone interact. energy: 1.971 local terms energy: -132.222652 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -560.433013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.433013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.588113 (E_RNA) where: Base-Base interactions energy: -415.224 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.651 local terms energy: -145.164750 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -474.453345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.453345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.220374 (E_RNA) where: Base-Base interactions energy: -351.649 where: short stacking energy: -133.233 Base-Backbone interact. energy: -0.841 local terms energy: -124.729844 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -614.030279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.030279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.158342 (E_RNA) where: Base-Base interactions energy: -445.125 where: short stacking energy: -171.333 Base-Backbone interact. energy: -0.001 local terms energy: -169.032667 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -600.877599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.877599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.083959 (E_RNA) where: Base-Base interactions energy: -439.962 where: short stacking energy: -167.515 Base-Backbone interact. energy: -0.043 local terms energy: -161.078567 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -52.292 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: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -596.635706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.635706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.189971 (E_RNA) where: Base-Base interactions energy: -437.058 where: short stacking energy: -168.687 Base-Backbone interact. energy: -0.002 local terms energy: -160.475354 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -585.714231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.714231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.954560 (E_RNA) where: Base-Base interactions energy: -430.405 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.000 local terms energy: -155.549432 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -48.757 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: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -576.993369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.993369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.610090 (E_RNA) where: Base-Base interactions energy: -421.121 where: short stacking energy: -163.833 Base-Backbone interact. energy: -0.248 local terms energy: -156.240639 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -48.015 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: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -583.083190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.083190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.415870 (E_RNA) where: Base-Base interactions energy: -428.659 where: short stacking energy: -163.554 Base-Backbone interact. energy: -0.096 local terms energy: -154.661471 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -50.306 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: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -568.432810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.432810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.615915 (E_RNA) where: Base-Base interactions energy: -420.984 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.002 local terms energy: -147.630125 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -47.189 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: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -526.283195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.283195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.263110 (E_RNA) where: Base-Base interactions energy: -388.567 where: short stacking energy: -147.867 Base-Backbone interact. energy: 1.409 local terms energy: -140.104852 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -489.689210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.689210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.289175 (E_RNA) where: Base-Base interactions energy: -360.777 where: short stacking energy: -133.357 Base-Backbone interact. energy: -0.500 local terms energy: -129.012671 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -38.797 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: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -549.642899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.642899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.063541 (E_RNA) where: Base-Base interactions energy: -402.883 where: short stacking energy: -154.698 Base-Backbone interact. energy: -0.157 local terms energy: -147.340549 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -604.492046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.492046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.633951 (E_RNA) where: Base-Base interactions energy: -440.040 where: short stacking energy: -171.458 Base-Backbone interact. energy: -0.001 local terms energy: -164.592600 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -51.491 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: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -604.011297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.011297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.052003 (E_RNA) where: Base-Base interactions energy: -439.807 where: short stacking energy: -172.482 Base-Backbone interact. energy: -0.008 local terms energy: -164.237178 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -601.809523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.809523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.898785 (E_RNA) where: Base-Base interactions energy: -446.487 where: short stacking energy: -171.651 Base-Backbone interact. energy: -0.002 local terms energy: -155.409691 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -47.307 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: 199 Temperature: 1.050000 Total energy: -600.355765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.355765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.989997 (E_RNA) where: Base-Base interactions energy: -437.898 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.003 local terms energy: -163.088199 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -48.526 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: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -571.676665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.676665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.043398 (E_RNA) where: Base-Base interactions energy: -427.535 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.286 local terms energy: -144.222338 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -573.322779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.322779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.597906 (E_RNA) where: Base-Base interactions energy: -421.207 where: short stacking energy: -157.492 Base-Backbone interact. energy: -0.001 local terms energy: -152.898392 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -586.095227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.095227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.348451 (E_RNA) where: Base-Base interactions energy: -429.232 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.003 local terms energy: -157.112711 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -53.114 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -509.648895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.648895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.116959 (E_RNA) where: Base-Base interactions energy: -376.313 where: short stacking energy: -130.065 Base-Backbone interact. energy: -0.446 local terms energy: -133.357954 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -520.752266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.752266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.153072 (E_RNA) where: Base-Base interactions energy: -401.126 where: short stacking energy: -151.165 Base-Backbone interact. energy: 0.024 local terms energy: -120.051449 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -39.743 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: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -546.006546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.006546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.010024 (E_RNA) where: Base-Base interactions energy: -409.485 where: short stacking energy: -160.608 Base-Backbone interact. energy: -0.259 local terms energy: -138.146610 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -610.496547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.496547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.820445 (E_RNA) where: Base-Base interactions energy: -447.638 where: short stacking energy: -171.732 Base-Backbone interact. energy: -0.000 local terms energy: -163.182588 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -612.557352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.557352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.666962 (E_RNA) where: Base-Base interactions energy: -448.288 where: short stacking energy: -175.063 Base-Backbone interact. energy: -0.004 local terms energy: -164.375182 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -52.363 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -599.664181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.664181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.903583 (E_RNA) where: Base-Base interactions energy: -440.363 where: short stacking energy: -168.149 Base-Backbone interact. energy: 0.055 local terms energy: -159.596192 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -581.635418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.635418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.885267 (E_RNA) where: Base-Base interactions energy: -430.995 where: short stacking energy: -169.675 Base-Backbone interact. energy: -0.294 local terms energy: -150.596244 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -48.562 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: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -575.423040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.423040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.184070 (E_RNA) where: Base-Base interactions energy: -435.455 where: short stacking energy: -170.335 Base-Backbone interact. energy: -0.001 local terms energy: -142.181494 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -569.686957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.686957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.107498 (E_RNA) where: Base-Base interactions energy: -421.290 where: short stacking energy: -156.119 Base-Backbone interact. energy: -0.007 local terms energy: -149.648111 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -573.642890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.642890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.714954 (E_RNA) where: Base-Base interactions energy: -423.299 where: short stacking energy: -159.678 Base-Backbone interact. energy: 0.784 local terms energy: -151.200200 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -48.878 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: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -503.835306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.835306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.855107 (E_RNA) where: Base-Base interactions energy: -381.155 where: short stacking energy: -140.220 Base-Backbone interact. energy: 0.890 local terms energy: -124.589784 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -555.554770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.554770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.150040 (E_RNA) where: Base-Base interactions energy: -421.445 where: short stacking energy: -159.397 Base-Backbone interact. energy: -0.001 local terms energy: -135.135512 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -520.245950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.245950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.836854 (E_RNA) where: Base-Base interactions energy: -385.925 where: short stacking energy: -145.216 Base-Backbone interact. energy: -0.061 local terms energy: -134.850557 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -42.122 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: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -611.766806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.766806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.935983 (E_RNA) where: Base-Base interactions energy: -448.605 where: short stacking energy: -177.136 Base-Backbone interact. energy: -0.002 local terms energy: -163.328860 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -51.187 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: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -610.765998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.765998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.934117 (E_RNA) where: Base-Base interactions energy: -441.538 where: short stacking energy: -171.062 Base-Backbone interact. energy: -0.280 local terms energy: -169.115776 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -50.614 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: 201 Temperature: 1.000000 Total energy: -595.049325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.049325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.525050 (E_RNA) where: Base-Base interactions energy: -438.317 where: short stacking energy: -170.320 Base-Backbone interact. energy: -0.005 local terms energy: -157.202635 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -586.444885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.444885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.707140 (E_RNA) where: Base-Base interactions energy: -435.199 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.034 local terms energy: -152.984380 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -580.422323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.422323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.924543 (E_RNA) where: Base-Base interactions energy: -429.747 where: short stacking energy: -165.275 Base-Backbone interact. energy: -0.086 local terms energy: -151.091955 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -51.106 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: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -580.753947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.753947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.755263 (E_RNA) where: Base-Base interactions energy: -430.119 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.002 local terms energy: -150.633976 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -559.851182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.851182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.978637 (E_RNA) where: Base-Base interactions energy: -423.044 where: short stacking energy: -156.005 Base-Backbone interact. energy: -0.729 local terms energy: -136.206034 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -556.680566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.680566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.990339 (E_RNA) where: Base-Base interactions energy: -416.230 where: short stacking energy: -160.056 Base-Backbone interact. energy: -0.067 local terms energy: -141.280827 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -491.811348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.811348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.125227 (E_RNA) where: Base-Base interactions energy: -366.444 where: short stacking energy: -140.789 Base-Backbone interact. energy: -0.322 local terms energy: -130.359913 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -529.003554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.003554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.386677 (E_RNA) where: Base-Base interactions energy: -397.870 where: short stacking energy: -145.164 Base-Backbone interact. energy: 1.310 local terms energy: -132.826731 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -39.694 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: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -617.492008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.492008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.873981 (E_RNA) where: Base-Base interactions energy: -442.156 where: short stacking energy: -173.589 Base-Backbone interact. energy: -0.006 local terms energy: -175.712056 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -52.749 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -602.370960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.370960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.794798 (E_RNA) where: Base-Base interactions energy: -441.635 where: short stacking energy: -172.820 Base-Backbone interact. energy: -0.001 local terms energy: -161.159665 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.675 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: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -598.698720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.698720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.755490 (E_RNA) where: Base-Base interactions energy: -443.839 where: short stacking energy: -170.540 Base-Backbone interact. energy: -0.003 local terms energy: -154.913341 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -582.966184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.966184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.423249 (E_RNA) where: Base-Base interactions energy: -432.346 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.006 local terms energy: -151.071194 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -48.592 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: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -578.522952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.522952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.040197 (E_RNA) where: Base-Base interactions energy: -420.823 where: short stacking energy: -162.413 Base-Backbone interact. energy: -0.001 local terms energy: -158.216102 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -47.860 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: 202 Temperature: 1.150000 Total energy: -574.456451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.456451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.614422 (E_RNA) where: Base-Base interactions energy: -426.624 where: short stacking energy: -169.045 Base-Backbone interact. energy: -0.294 local terms energy: -147.696916 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -49.536 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: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -557.947294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.947294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.194018 (E_RNA) where: Base-Base interactions energy: -410.432 where: short stacking energy: -151.653 Base-Backbone interact. energy: -0.034 local terms energy: -147.727701 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -559.846072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.846072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.010612 (E_RNA) where: Base-Base interactions energy: -419.287 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.004 local terms energy: -140.719679 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -50.103 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: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -530.167363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.167363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.503366 (E_RNA) where: Base-Base interactions energy: -404.570 where: short stacking energy: -152.656 Base-Backbone interact. energy: -0.218 local terms energy: -125.715168 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -40.163 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: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -474.420587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.420587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.541482 (E_RNA) where: Base-Base interactions energy: -363.791 where: short stacking energy: -128.298 Base-Backbone interact. energy: 1.929 local terms energy: -118.679360 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: 6.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -612.501050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.501050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.563390 (E_RNA) where: Base-Base interactions energy: -444.836 where: short stacking energy: -170.881 Base-Backbone interact. energy: -0.005 local terms energy: -167.722411 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -51.776 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: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -605.600798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.600798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.113932 (E_RNA) where: Base-Base interactions energy: -440.562 where: short stacking energy: -170.294 Base-Backbone interact. energy: -0.002 local terms energy: -165.550717 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -52.647 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: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -583.129627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.129627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.410252 (E_RNA) where: Base-Base interactions energy: -438.952 where: short stacking energy: -166.014 Base-Backbone interact. energy: -0.002 local terms energy: -144.456683 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -590.368730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.368730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.650183 (E_RNA) where: Base-Base interactions energy: -430.418 where: short stacking energy: -167.624 Base-Backbone interact. energy: -0.122 local terms energy: -160.109696 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -589.481225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.481225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.616568 (E_RNA) where: Base-Base interactions energy: -437.261 where: short stacking energy: -170.000 Base-Backbone interact. energy: -0.740 local terms energy: -151.615233 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -46.049 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: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -567.035106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.035106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.737764 (E_RNA) where: Base-Base interactions energy: -419.815 where: short stacking energy: -164.932 Base-Backbone interact. energy: -0.001 local terms energy: -150.679888 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.757 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -566.967965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.967965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.416331 (E_RNA) where: Base-Base interactions energy: -418.417 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.305 local terms energy: -148.694022 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -552.647615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.647615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.994831 (E_RNA) where: Base-Base interactions energy: -411.138 where: short stacking energy: -156.294 Base-Backbone interact. energy: -0.480 local terms energy: -141.376704 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -40.528 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: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -559.118714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.118714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.792599 (E_RNA) where: Base-Base interactions energy: -419.382 where: short stacking energy: -159.481 Base-Backbone interact. energy: -0.019 local terms energy: -140.515348 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -488.010730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.010730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.975204 (E_RNA) where: Base-Base interactions energy: -372.917 where: short stacking energy: -139.994 Base-Backbone interact. energy: 4.736 local terms energy: -120.794228 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -612.346238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.346238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.731781 (E_RNA) where: Base-Base interactions energy: -444.096 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.004 local terms energy: -168.632139 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -597.659407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.659407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.000697 (E_RNA) where: Base-Base interactions energy: -442.102 where: short stacking energy: -169.814 Base-Backbone interact. energy: -0.002 local terms energy: -155.896933 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -52.883 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: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -590.167446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.167446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.393503 (E_RNA) where: Base-Base interactions energy: -434.430 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.000 local terms energy: -155.963050 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -49.796 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: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -582.965962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.965962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.020838 (E_RNA) where: Base-Base interactions energy: -437.268 where: short stacking energy: -169.754 Base-Backbone interact. energy: -0.001 local terms energy: -145.752102 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -47.689 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: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -590.958855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.958855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.152003 (E_RNA) where: Base-Base interactions energy: -431.482 where: short stacking energy: -168.635 Base-Backbone interact. energy: -0.004 local terms energy: -159.666264 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -48.651 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: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -582.514705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.514705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.753284 (E_RNA) where: Base-Base interactions energy: -427.453 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.639 local terms energy: -155.428530 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -553.258473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.258473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.690244 (E_RNA) where: Base-Base interactions energy: -410.738 where: short stacking energy: -155.928 Base-Backbone interact. energy: -0.183 local terms energy: -142.769470 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -43.096 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: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -557.311494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.311494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.651798 (E_RNA) where: Base-Base interactions energy: -415.930 where: short stacking energy: -156.191 Base-Backbone interact. energy: 0.618 local terms energy: -142.339730 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -46.320 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: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -557.750678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.750678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.921911 (E_RNA) where: Base-Base interactions energy: -419.558 where: short stacking energy: -163.107 Base-Backbone interact. energy: 0.012 local terms energy: -138.376060 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -48.127 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: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -495.825545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.825545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.507715 (E_RNA) where: Base-Base interactions energy: -369.401 where: short stacking energy: -128.743 Base-Backbone interact. energy: -0.207 local terms energy: -126.899000 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -37.471 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: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -606.685030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.685030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.330414 (E_RNA) where: Base-Base interactions energy: -432.084 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.043 local terms energy: -175.203751 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -598.229289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.229289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.566300 (E_RNA) where: Base-Base interactions energy: -438.817 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.002 local terms energy: -159.747392 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -593.848489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.848489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.467798 (E_RNA) where: Base-Base interactions energy: -429.346 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.001 local terms energy: -165.660273 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -585.317821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.317821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.976178 (E_RNA) where: Base-Base interactions energy: -426.600 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.122 local terms energy: -159.253944 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -576.881100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.881100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.232768 (E_RNA) where: Base-Base interactions energy: -441.078 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.291 local terms energy: -135.863321 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -571.932915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.932915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.233720 (E_RNA) where: Base-Base interactions energy: -422.210 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.002 local terms energy: -150.600484 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -543.317476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.317476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.244891 (E_RNA) where: Base-Base interactions energy: -402.486 where: short stacking energy: -149.035 Base-Backbone interact. energy: -0.341 local terms energy: -141.417580 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -556.652910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.652910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.129229 (E_RNA) where: Base-Base interactions energy: -398.892 where: short stacking energy: -148.420 Base-Backbone interact. energy: -0.014 local terms energy: -158.223027 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -48.551 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: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -549.991074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.991074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.458367 (E_RNA) where: Base-Base interactions energy: -414.087 where: short stacking energy: -158.816 Base-Backbone interact. energy: -0.124 local terms energy: -136.247712 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -48.877 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: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -484.684443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.684443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.236066 (E_RNA) where: Base-Base interactions energy: -362.756 where: short stacking energy: -131.790 Base-Backbone interact. energy: -0.462 local terms energy: -122.017854 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -37.273 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: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -608.841324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.841324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.076437 (E_RNA) where: Base-Base interactions energy: -444.301 where: short stacking energy: -170.032 Base-Backbone interact. energy: -0.003 local terms energy: -164.772469 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -49.758 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: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -601.711919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.711919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.101046 (E_RNA) where: Base-Base interactions energy: -444.929 where: short stacking energy: -170.780 Base-Backbone interact. energy: -0.405 local terms energy: -156.767779 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -605.413861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.413861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.558456 (E_RNA) where: Base-Base interactions energy: -444.278 where: short stacking energy: -172.114 Base-Backbone interact. energy: -0.003 local terms energy: -161.277730 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -590.144167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.144167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.454346 (E_RNA) where: Base-Base interactions energy: -435.429 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.001 local terms energy: -155.023820 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -577.088184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.088184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.244186 (E_RNA) where: Base-Base interactions energy: -430.413 where: short stacking energy: -167.601 Base-Backbone interact. energy: -0.122 local terms energy: -146.708934 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -573.849237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.849237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.925819 (E_RNA) where: Base-Base interactions energy: -421.352 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.280 local terms energy: -155.216427 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.923 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -557.581407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.581407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.511643 (E_RNA) where: Base-Base interactions energy: -418.006 where: short stacking energy: -160.708 Base-Backbone interact. energy: 0.841 local terms energy: -141.346556 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -541.668639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.668639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.204885 (E_RNA) where: Base-Base interactions energy: -405.557 where: short stacking energy: -150.780 Base-Backbone interact. energy: -0.140 local terms energy: -136.507950 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -43.167 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: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -559.004256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.004256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.233376 (E_RNA) where: Base-Base interactions energy: -412.148 where: short stacking energy: -154.854 Base-Backbone interact. energy: -0.162 local terms energy: -146.923518 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -48.104 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: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -485.126169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.126169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.810093 (E_RNA) where: Base-Base interactions energy: -358.740 where: short stacking energy: -126.743 Base-Backbone interact. energy: 2.270 local terms energy: -129.340336 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -38.253 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: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -612.992827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.992827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.227454 (E_RNA) where: Base-Base interactions energy: -450.115 where: short stacking energy: -175.511 Base-Backbone interact. energy: -0.000 local terms energy: -163.111849 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -50.303 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: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -597.316604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.316604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.507212 (E_RNA) where: Base-Base interactions energy: -438.131 where: short stacking energy: -170.438 Base-Backbone interact. energy: -0.000 local terms energy: -159.376426 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -50.959 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: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -599.201308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.201308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.657391 (E_RNA) where: Base-Base interactions energy: -436.441 where: short stacking energy: -162.576 Base-Backbone interact. energy: -0.238 local terms energy: -162.977833 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -586.833832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.833832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.852319 (E_RNA) where: Base-Base interactions energy: -438.750 where: short stacking energy: -171.250 Base-Backbone interact. energy: -0.000 local terms energy: -148.101813 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -576.188767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.188767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.354162 (E_RNA) where: Base-Base interactions energy: -434.560 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.002 local terms energy: -141.792815 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -45.959 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: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -562.643682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.643682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.804966 (E_RNA) where: Base-Base interactions energy: -422.935 where: short stacking energy: -158.345 Base-Backbone interact. energy: 0.622 local terms energy: -140.492818 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -579.979631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.979631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.162537 (E_RNA) where: Base-Base interactions energy: -424.074 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.004 local terms energy: -156.169589 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -562.528594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.528594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.986900 (E_RNA) where: Base-Base interactions energy: -408.552 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.001 local terms energy: -154.433752 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -537.795389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.795389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.108697 (E_RNA) where: Base-Base interactions energy: -401.721 where: short stacking energy: -153.303 Base-Backbone interact. energy: -0.167 local terms energy: -136.221343 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -41.377 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: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -482.239096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.239096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.115543 (E_RNA) where: Base-Base interactions energy: -367.272 where: short stacking energy: -129.129 Base-Backbone interact. energy: 2.215 local terms energy: -123.058964 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -611.170746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.170746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.561192 (E_RNA) where: Base-Base interactions energy: -442.500 where: short stacking energy: -171.895 Base-Backbone interact. energy: -0.001 local terms energy: -169.059846 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -606.670231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.670231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.881449 (E_RNA) where: Base-Base interactions energy: -445.998 where: short stacking energy: -170.103 Base-Backbone interact. energy: -0.005 local terms energy: -161.131528 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -604.140479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.140479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.260241 (E_RNA) where: Base-Base interactions energy: -440.694 where: short stacking energy: -171.304 Base-Backbone interact. energy: -0.575 local terms energy: -162.991315 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -599.903025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.903025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.238405 (E_RNA) where: Base-Base interactions energy: -443.516 where: short stacking energy: -174.413 Base-Backbone interact. energy: -0.000 local terms energy: -156.721789 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -578.987809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.987809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.540469 (E_RNA) where: Base-Base interactions energy: -431.117 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.103 local terms energy: -148.320398 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -45.669 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: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -562.809793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.809793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.160353 (E_RNA) where: Base-Base interactions energy: -409.818 where: short stacking energy: -157.859 Base-Backbone interact. energy: -0.000 local terms energy: -153.341952 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -565.491814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.491814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.804542 (E_RNA) where: Base-Base interactions energy: -433.167 where: short stacking energy: -170.560 Base-Backbone interact. energy: -0.002 local terms energy: -132.635713 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -573.834857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.834857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.227300 (E_RNA) where: Base-Base interactions energy: -417.394 where: short stacking energy: -160.984 Base-Backbone interact. energy: -0.052 local terms energy: -156.781469 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -52.148 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: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -532.058516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.058516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.498753 (E_RNA) where: Base-Base interactions energy: -399.223 where: short stacking energy: -151.010 Base-Backbone interact. energy: -0.102 local terms energy: -133.738848 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -483.864755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.864755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.639307 (E_RNA) where: Base-Base interactions energy: -361.590 where: short stacking energy: -133.551 Base-Backbone interact. energy: -1.068 local terms energy: -122.981624 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -609.796855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.796855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.966351 (E_RNA) where: Base-Base interactions energy: -440.342 where: short stacking energy: -171.703 Base-Backbone interact. energy: -0.000 local terms energy: -169.623828 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -604.705455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.705455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.045065 (E_RNA) where: Base-Base interactions energy: -444.240 where: short stacking energy: -174.297 Base-Backbone interact. energy: -0.004 local terms energy: -160.801369 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -51.245 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: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -596.943663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.943663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.208412 (E_RNA) where: Base-Base interactions energy: -438.118 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.165 local terms energy: -158.925117 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -592.408254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.408254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.463375 (E_RNA) where: Base-Base interactions energy: -433.249 where: short stacking energy: -159.989 Base-Backbone interact. energy: -0.002 local terms energy: -159.212030 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -48.931 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: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -592.930877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.930877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.221326 (E_RNA) where: Base-Base interactions energy: -435.059 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.000 local terms energy: -158.161755 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -48.276 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: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -579.357036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.357036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.577737 (E_RNA) where: Base-Base interactions energy: -431.423 where: short stacking energy: -165.414 Base-Backbone interact. energy: -0.160 local terms energy: -147.995092 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -580.973979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.973979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.077122 (E_RNA) where: Base-Base interactions energy: -434.468 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.002 local terms energy: -146.719344 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -542.942791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.942791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.131933 (E_RNA) where: Base-Base interactions energy: -415.928 where: short stacking energy: -149.906 Base-Backbone interact. energy: 6.615 local terms energy: -133.818566 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -40.454 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: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -558.757080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.757080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.913920 (E_RNA) where: Base-Base interactions energy: -427.878 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.005 local terms energy: -131.454821 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -494.089792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.089792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.519597 (E_RNA) where: Base-Base interactions energy: -359.425 where: short stacking energy: -140.057 Base-Backbone interact. energy: -0.280 local terms energy: -136.814174 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -621.010140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.010140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.124479 (E_RNA) where: Base-Base interactions energy: -456.938 where: short stacking energy: -175.287 Base-Backbone interact. energy: -0.000 local terms energy: -164.186348 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -50.780 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: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -604.038826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.038826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.220595 (E_RNA) where: Base-Base interactions energy: -441.215 where: short stacking energy: -169.587 Base-Backbone interact. energy: -0.004 local terms energy: -163.001177 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -49.264 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: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -595.143035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.143035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.203409 (E_RNA) where: Base-Base interactions energy: -440.467 where: short stacking energy: -174.402 Base-Backbone interact. energy: -0.002 local terms energy: -154.733938 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -594.902209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.902209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.022538 (E_RNA) where: Base-Base interactions energy: -430.792 where: short stacking energy: -159.375 Base-Backbone interact. energy: -0.002 local terms energy: -164.228334 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -48.638 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: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -578.312792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.312792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.417817 (E_RNA) where: Base-Base interactions energy: -424.218 where: short stacking energy: -159.759 Base-Backbone interact. energy: -0.003 local terms energy: -154.196733 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -574.800416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.800416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.937786 (E_RNA) where: Base-Base interactions energy: -426.930 where: short stacking energy: -163.569 Base-Backbone interact. energy: -0.001 local terms energy: -148.006733 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -47.366 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: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -579.868727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.868727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.955636 (E_RNA) where: Base-Base interactions energy: -428.950 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.045 local terms energy: -150.960722 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -51.132 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: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -540.093937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.093937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.355458 (E_RNA) where: Base-Base interactions energy: -404.715 where: short stacking energy: -148.948 Base-Backbone interact. energy: 0.143 local terms energy: -135.783066 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -44.751 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -515.739183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.739183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.485412 (E_RNA) where: Base-Base interactions energy: -383.157 where: short stacking energy: -139.002 Base-Backbone interact. energy: 0.735 local terms energy: -134.062994 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -555.952482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.952482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.169810 (E_RNA) where: Base-Base interactions energy: -410.325 where: short stacking energy: -161.305 Base-Backbone interact. energy: -0.006 local terms energy: -145.838360 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -49.200 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: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -609.455663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.455663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.811218 (E_RNA) where: Base-Base interactions energy: -437.890 where: short stacking energy: -170.280 Base-Backbone interact. energy: -0.291 local terms energy: -171.629777 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -50.675 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: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -599.866116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.866116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.985477 (E_RNA) where: Base-Base interactions energy: -444.095 where: short stacking energy: -172.433 Base-Backbone interact. energy: -0.122 local terms energy: -155.768492 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -50.648 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: 211 Temperature: 1.000000 Total energy: -590.569881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.569881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.948821 (E_RNA) where: Base-Base interactions energy: -431.891 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.002 local terms energy: -159.055714 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -578.900581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.900581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.379780 (E_RNA) where: Base-Base interactions energy: -424.091 where: short stacking energy: -164.962 Base-Backbone interact. energy: -0.289 local terms energy: -154.999091 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -52.488 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: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -592.824242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.824242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.914054 (E_RNA) where: Base-Base interactions energy: -437.456 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.003 local terms energy: -155.454861 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -51.699 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: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -580.601891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.601891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.698681 (E_RNA) where: Base-Base interactions energy: -430.334 where: short stacking energy: -166.916 Base-Backbone interact. energy: -0.212 local terms energy: -150.152527 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -576.795156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.795156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.338260 (E_RNA) where: Base-Base interactions energy: -426.738 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.001 local terms energy: -150.599289 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -513.915199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.915199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.415662 (E_RNA) where: Base-Base interactions energy: -390.920 where: short stacking energy: -144.659 Base-Backbone interact. energy: 0.304 local terms energy: -123.800175 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -41.662 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: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -525.305736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.305736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.138425 (E_RNA) where: Base-Base interactions energy: -380.109 where: short stacking energy: -143.286 Base-Backbone interact. energy: -0.909 local terms energy: -145.120825 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -39.429 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: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -548.833985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.833985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.405241 (E_RNA) where: Base-Base interactions energy: -410.148 where: short stacking energy: -162.633 Base-Backbone interact. energy: -0.211 local terms energy: -139.046283 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -607.367062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.367062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.468245 (E_RNA) where: Base-Base interactions energy: -444.907 where: short stacking energy: -172.741 Base-Backbone interact. energy: -0.001 local terms energy: -162.560226 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -609.343661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.343661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.640015 (E_RNA) where: Base-Base interactions energy: -442.839 where: short stacking energy: -170.485 Base-Backbone interact. energy: -0.291 local terms energy: -166.510641 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -50.544 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: 212 Temperature: 1.000000 Total energy: -599.564867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.564867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.682466 (E_RNA) where: Base-Base interactions energy: -438.179 where: short stacking energy: -171.594 Base-Backbone interact. energy: -0.002 local terms energy: -161.501496 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -47.865 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: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -590.485609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.485609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.540027 (E_RNA) where: Base-Base interactions energy: -439.065 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.001 local terms energy: -151.473191 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -51.479 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: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -585.465834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.465834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.945160 (E_RNA) where: Base-Base interactions energy: -432.676 where: short stacking energy: -166.582 Base-Backbone interact. energy: -0.123 local terms energy: -153.194875 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -579.532364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.532364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.932840 (E_RNA) where: Base-Base interactions energy: -422.798 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.002 local terms energy: -157.133051 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -50.877 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: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -579.809335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.809335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.149060 (E_RNA) where: Base-Base interactions energy: -422.114 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.010 local terms energy: -158.024460 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -49.604 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: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -514.837860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.837860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.547304 (E_RNA) where: Base-Base interactions energy: -382.034 where: short stacking energy: -139.668 Base-Backbone interact. energy: 0.643 local terms energy: -134.156172 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -558.440679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.440679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.244287 (E_RNA) where: Base-Base interactions energy: -408.481 where: short stacking energy: -156.382 Base-Backbone interact. energy: -0.002 local terms energy: -150.761126 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -49.279 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: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -532.277490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.277490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.744528 (E_RNA) where: Base-Base interactions energy: -383.460 where: short stacking energy: -138.463 Base-Backbone interact. energy: -0.623 local terms energy: -149.409029 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -606.173165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.173165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.403913 (E_RNA) where: Base-Base interactions energy: -444.042 where: short stacking energy: -172.505 Base-Backbone interact. energy: -0.001 local terms energy: -162.360235 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -50.173 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: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -603.896919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.896919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.202420 (E_RNA) where: Base-Base interactions energy: -434.571 where: short stacking energy: -173.364 Base-Backbone interact. energy: -0.000 local terms energy: -169.631671 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -50.198 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: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -601.392040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.392040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.708489 (E_RNA) where: Base-Base interactions energy: -439.916 where: short stacking energy: -166.449 Base-Backbone interact. energy: 0.550 local terms energy: -162.342552 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -595.329595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.329595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.583096 (E_RNA) where: Base-Base interactions energy: -437.401 where: short stacking energy: -171.346 Base-Backbone interact. energy: -0.003 local terms energy: -158.345518 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.254 (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: 213 Temperature: 1.100000 Total energy: -580.456452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.456452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.800819 (E_RNA) where: Base-Base interactions energy: -422.899 where: short stacking energy: -157.596 Base-Backbone interact. energy: -0.001 local terms energy: -157.900938 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -572.644130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.644130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.052955 (E_RNA) where: Base-Base interactions energy: -426.944 where: short stacking energy: -163.312 Base-Backbone interact. energy: -0.001 local terms energy: -146.107751 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -570.507967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.507967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.178895 (E_RNA) where: Base-Base interactions energy: -414.155 where: short stacking energy: -162.210 Base-Backbone interact. energy: -0.007 local terms energy: -157.133633 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -568.929468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.929468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.277983 (E_RNA) where: Base-Base interactions energy: -417.371 where: short stacking energy: -155.513 Base-Backbone interact. energy: -0.004 local terms energy: -152.036644 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -498.335870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.335870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.816136 (E_RNA) where: Base-Base interactions energy: -366.843 where: short stacking energy: -132.409 Base-Backbone interact. energy: 1.943 local terms energy: -133.916902 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -39.601 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: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -502.284904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.284904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.993363 (E_RNA) where: Base-Base interactions energy: -384.050 where: short stacking energy: -147.983 Base-Backbone interact. energy: -0.014 local terms energy: -120.416173 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -607.015849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.015849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.168153 (E_RNA) where: Base-Base interactions energy: -441.653 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.005 local terms energy: -165.510014 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -49.674 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: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -588.691802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.691802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.225162 (E_RNA) where: Base-Base interactions energy: -436.298 where: short stacking energy: -169.365 Base-Backbone interact. energy: -0.001 local terms energy: -152.925897 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -49.808 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: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -600.356837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.356837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.553832 (E_RNA) where: Base-Base interactions energy: -441.747 where: short stacking energy: -171.121 Base-Backbone interact. energy: -0.002 local terms energy: -158.804745 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -51.455 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: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -590.720724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.720724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.909150 (E_RNA) where: Base-Base interactions energy: -438.588 where: short stacking energy: -165.960 Base-Backbone interact. energy: -0.001 local terms energy: -152.319975 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -564.631087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.631087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.912213 (E_RNA) where: Base-Base interactions energy: -420.503 where: short stacking energy: -161.030 Base-Backbone interact. energy: -0.008 local terms energy: -145.199916 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -573.736538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.736538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.840322 (E_RNA) where: Base-Base interactions energy: -421.121 where: short stacking energy: -158.392 Base-Backbone interact. energy: -0.185 local terms energy: -152.535099 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -49.586 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: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -568.637310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.637310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.226553 (E_RNA) where: Base-Base interactions energy: -419.836 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.001 local terms energy: -149.390190 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -48.676 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: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -547.722290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.722290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.334685 (E_RNA) where: Base-Base interactions energy: -409.425 where: short stacking energy: -158.978 Base-Backbone interact. energy: -0.007 local terms energy: -140.346839 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -549.865929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.865929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.284744 (E_RNA) where: Base-Base interactions energy: -406.601 where: short stacking energy: -154.321 Base-Backbone interact. energy: -0.002 local terms energy: -144.103988 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -499.688763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.688763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.041360 (E_RNA) where: Base-Base interactions energy: -386.266 where: short stacking energy: -138.401 Base-Backbone interact. energy: -0.227 local terms energy: -114.549132 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 1.353 (S_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: 215 Temperature: 0.900000 Total energy: -603.676624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.676624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.767409 (E_RNA) where: Base-Base interactions energy: -446.469 where: short stacking energy: -171.950 Base-Backbone interact. energy: -0.001 local terms energy: -157.297509 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -606.022433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.022433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.339657 (E_RNA) where: Base-Base interactions energy: -443.397 where: short stacking energy: -172.504 Base-Backbone interact. energy: -0.000 local terms energy: -162.942100 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -596.175425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.175425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.435567 (E_RNA) where: Base-Base interactions energy: -439.549 where: short stacking energy: -171.455 Base-Backbone interact. energy: -0.005 local terms energy: -156.880715 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -590.206852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.206852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.700307 (E_RNA) where: Base-Base interactions energy: -428.739 where: short stacking energy: -168.068 Base-Backbone interact. energy: -0.002 local terms energy: -161.959436 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -563.007262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.007262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.383047 (E_RNA) where: Base-Base interactions energy: -416.307 where: short stacking energy: -162.519 Base-Backbone interact. energy: -0.002 local terms energy: -147.074661 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -577.178708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.178708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.575651 (E_RNA) where: Base-Base interactions energy: -428.525 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.251 local terms energy: -148.798943 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -48.728 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: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -562.221714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.221714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.575970 (E_RNA) where: Base-Base interactions energy: -410.623 where: short stacking energy: -153.056 Base-Backbone interact. energy: -0.006 local terms energy: -151.947329 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -560.855153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.855153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.021263 (E_RNA) where: Base-Base interactions energy: -420.289 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.011 local terms energy: -141.821104 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -553.163692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.163692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.454008 (E_RNA) where: Base-Base interactions energy: -410.865 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.005 local terms energy: -143.087046 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -500.200435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.200435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.359155 (E_RNA) where: Base-Base interactions energy: -379.533 where: short stacking energy: -143.144 Base-Backbone interact. energy: 0.930 local terms energy: -122.755961 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -610.205532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.205532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.334832 (E_RNA) where: Base-Base interactions energy: -450.256 where: short stacking energy: -174.402 Base-Backbone interact. energy: -0.003 local terms energy: -160.076325 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -47.122 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: 216 Temperature: 0.950000 Total energy: -598.286945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.286945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.356710 (E_RNA) where: Base-Base interactions energy: -433.822 where: short stacking energy: -169.779 Base-Backbone interact. energy: -0.165 local terms energy: -164.369969 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -596.491556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.491556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.945836 (E_RNA) where: Base-Base interactions energy: -428.998 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.008 local terms energy: -167.940174 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -51.441 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: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -595.665087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.665087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.883091 (E_RNA) where: Base-Base interactions energy: -446.890 where: short stacking energy: -174.099 Base-Backbone interact. energy: -0.001 local terms energy: -148.991638 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -51.748 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: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -576.048418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.048418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.105518 (E_RNA) where: Base-Base interactions energy: -433.132 where: short stacking energy: -167.639 Base-Backbone interact. energy: -0.001 local terms energy: -142.971886 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -555.725577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.725577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.074930 (E_RNA) where: Base-Base interactions energy: -415.706 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.005 local terms energy: -140.364337 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -48.370 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: 216 Temperature: 1.200000 Total energy: -563.656618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.656618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.380678 (E_RNA) where: Base-Base interactions energy: -413.894 where: short stacking energy: -160.653 Base-Backbone interact. energy: -0.001 local terms energy: -150.486138 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -48.072 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: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -561.545517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.545517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.276675 (E_RNA) where: Base-Base interactions energy: -418.833 where: short stacking energy: -160.086 Base-Backbone interact. energy: -0.005 local terms energy: -143.969693 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -550.170077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.170077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.443103 (E_RNA) where: Base-Base interactions energy: -417.041 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.124 local terms energy: -133.278225 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -8.959 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -47.853 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: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -476.017713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.017713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.579924 (E_RNA) where: Base-Base interactions energy: -367.013 where: short stacking energy: -137.137 Base-Backbone interact. energy: -0.122 local terms energy: -110.445478 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -611.256167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.256167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.494231 (E_RNA) where: Base-Base interactions energy: -443.565 where: short stacking energy: -169.700 Base-Backbone interact. energy: -0.001 local terms energy: -167.928662 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -596.566706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.566706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.991539 (E_RNA) where: Base-Base interactions energy: -434.215 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.001 local terms energy: -162.775199 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -49.009 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: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -599.057082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.057082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.945014 (E_RNA) where: Base-Base interactions energy: -437.872 where: short stacking energy: -174.428 Base-Backbone interact. energy: -0.043 local terms energy: -162.029709 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -590.433011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.433011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.639731 (E_RNA) where: Base-Base interactions energy: -435.337 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.001 local terms energy: -155.302399 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -576.429211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.429211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.265214 (E_RNA) where: Base-Base interactions energy: -433.311 where: short stacking energy: -171.417 Base-Backbone interact. energy: -0.002 local terms energy: -143.952686 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -568.599481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.599481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.005554 (E_RNA) where: Base-Base interactions energy: -419.954 where: short stacking energy: -159.856 Base-Backbone interact. energy: -0.042 local terms energy: -149.009403 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -47.944 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: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -554.664381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.664381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.047237 (E_RNA) where: Base-Base interactions energy: -414.517 where: short stacking energy: -159.035 Base-Backbone interact. energy: -0.127 local terms energy: -140.403585 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -45.790 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: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -556.447561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.447561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.740874 (E_RNA) where: Base-Base interactions energy: -416.648 where: short stacking energy: -163.017 Base-Backbone interact. energy: -0.002 local terms energy: -140.091307 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -552.537320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.537320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.140277 (E_RNA) where: Base-Base interactions energy: -412.532 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.002 local terms energy: -140.606248 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -51.368 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: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -482.748370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.748370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.353896 (E_RNA) where: Base-Base interactions energy: -355.208 where: short stacking energy: -135.022 Base-Backbone interact. energy: -0.336 local terms energy: -129.810110 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -609.245577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.245577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.564316 (E_RNA) where: Base-Base interactions energy: -436.047 where: short stacking energy: -169.584 Base-Backbone interact. energy: -0.001 local terms energy: -173.516428 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -604.590842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.590842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.945752 (E_RNA) where: Base-Base interactions energy: -440.544 where: short stacking energy: -169.543 Base-Backbone interact. energy: -0.001 local terms energy: -165.171974 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -593.095924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.095924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.623656 (E_RNA) where: Base-Base interactions energy: -428.915 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.003 local terms energy: -165.536837 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -586.492024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.492024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.847604 (E_RNA) where: Base-Base interactions energy: -434.664 where: short stacking energy: -169.159 Base-Backbone interact. energy: -0.001 local terms energy: -152.182614 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -582.528017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.528017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.102479 (E_RNA) where: Base-Base interactions energy: -425.207 where: short stacking energy: -168.405 Base-Backbone interact. energy: -0.002 local terms energy: -157.893471 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -579.919859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.919859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.226409 (E_RNA) where: Base-Base interactions energy: -418.019 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.290 local terms energy: -161.917420 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -47.429 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: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -574.660797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.660797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.004802 (E_RNA) where: Base-Base interactions energy: -424.833 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.001 local terms energy: -150.170502 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -555.369650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.369650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.133178 (E_RNA) where: Base-Base interactions energy: -413.864 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.024 local terms energy: -142.245032 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -45.495 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: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -558.596162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.596162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.247921 (E_RNA) where: Base-Base interactions energy: -418.085 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.001 local terms energy: -141.387671 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -475.012966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.012966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.265835 (E_RNA) where: Base-Base interactions energy: -354.268 where: short stacking energy: -130.423 Base-Backbone interact. energy: -0.939 local terms energy: -121.058993 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -33.029 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: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -616.748002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.748002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.980197 (E_RNA) where: Base-Base interactions energy: -450.467 where: short stacking energy: -175.627 Base-Backbone interact. energy: -0.009 local terms energy: -166.503750 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -51.527 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: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -599.984193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.984193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.153645 (E_RNA) where: Base-Base interactions energy: -439.012 where: short stacking energy: -166.826 Base-Backbone interact. energy: -0.001 local terms energy: -161.140334 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -49.937 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: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -607.954672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.954672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.028301 (E_RNA) where: Base-Base interactions energy: -446.575 where: short stacking energy: -172.214 Base-Backbone interact. energy: -0.044 local terms energy: -161.409208 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -586.748477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.748477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.941893 (E_RNA) where: Base-Base interactions energy: -435.860 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.001 local terms energy: -151.080290 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -578.067634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.067634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.201814 (E_RNA) where: Base-Base interactions energy: -428.398 where: short stacking energy: -170.458 Base-Backbone interact. energy: -0.002 local terms energy: -149.802119 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -568.859881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.859881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.192287 (E_RNA) where: Base-Base interactions energy: -415.510 where: short stacking energy: -158.155 Base-Backbone interact. energy: -0.003 local terms energy: -154.538750 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -570.023565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.023565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.335297 (E_RNA) where: Base-Base interactions energy: -414.484 where: short stacking energy: -156.170 Base-Backbone interact. energy: -0.171 local terms energy: -156.327649 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -574.203214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.203214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.683934 (E_RNA) where: Base-Base interactions energy: -418.231 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.008 local terms energy: -157.427833 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -548.097103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.097103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.739806 (E_RNA) where: Base-Base interactions energy: -406.624 where: short stacking energy: -156.336 Base-Backbone interact. energy: -0.179 local terms energy: -141.936164 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -49.303 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: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -481.302926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.302926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.492948 (E_RNA) where: Base-Base interactions energy: -367.171 where: short stacking energy: -138.785 Base-Backbone interact. energy: 1.182 local terms energy: -118.503393 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -606.511905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.511905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.581308 (E_RNA) where: Base-Base interactions energy: -446.431 where: short stacking energy: -175.727 Base-Backbone interact. energy: -0.003 local terms energy: -160.147019 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -609.504240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.504240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.909284 (E_RNA) where: Base-Base interactions energy: -446.327 where: short stacking energy: -172.976 Base-Backbone interact. energy: -0.003 local terms energy: -163.579097 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -591.244716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.244716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.437771 (E_RNA) where: Base-Base interactions energy: -439.646 where: short stacking energy: -172.789 Base-Backbone interact. energy: -0.001 local terms energy: -151.790667 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -49.714 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: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -601.928980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.928980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.002329 (E_RNA) where: Base-Base interactions energy: -438.722 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.122 local terms energy: -163.171311 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -594.359618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.359618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.675489 (E_RNA) where: Base-Base interactions energy: -433.649 where: short stacking energy: -167.238 Base-Backbone interact. energy: -0.000 local terms energy: -161.025610 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -582.534979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.534979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.268496 (E_RNA) where: Base-Base interactions energy: -430.633 where: short stacking energy: -164.827 Base-Backbone interact. energy: -0.008 local terms energy: -152.627951 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -564.996089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.996089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.327452 (E_RNA) where: Base-Base interactions energy: -403.360 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.086 local terms energy: -161.881011 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -558.062417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.062417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.558067 (E_RNA) where: Base-Base interactions energy: -407.537 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.001 local terms energy: -151.019564 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -485.584288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.584288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.020479 (E_RNA) where: Base-Base interactions energy: -356.040 where: short stacking energy: -134.544 Base-Backbone interact. energy: -0.250 local terms energy: -130.731188 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -536.292801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.292801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.610476 (E_RNA) where: Base-Base interactions energy: -397.312 where: short stacking energy: -152.209 Base-Backbone interact. energy: -0.014 local terms energy: -139.284099 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -46.575 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: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -601.744350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.744350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.818231 (E_RNA) where: Base-Base interactions energy: -449.069 where: short stacking energy: -173.790 Base-Backbone interact. energy: -0.002 local terms energy: -152.746661 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -49.493 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: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -597.060795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.060795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.207715 (E_RNA) where: Base-Base interactions energy: -450.493 where: short stacking energy: -170.640 Base-Backbone interact. energy: -0.000 local terms energy: -146.714120 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -47.114 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: 221 Temperature: 1.000000 Total energy: -597.168957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.168957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.478270 (E_RNA) where: Base-Base interactions energy: -427.586 where: short stacking energy: -167.987 Base-Backbone interact. energy: -0.464 local terms energy: -169.429000 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -50.088 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: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -589.917309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.917309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.588400 (E_RNA) where: Base-Base interactions energy: -423.456 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.238 local terms energy: -166.894083 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -587.099131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.099131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.347025 (E_RNA) where: Base-Base interactions energy: -427.442 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.001 local terms energy: -159.904950 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -50.008 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: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -584.622560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.622560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.835842 (E_RNA) where: Base-Base interactions energy: -431.241 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.002 local terms energy: -153.592744 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -51.234 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: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -567.176900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.176900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.598566 (E_RNA) where: Base-Base interactions energy: -426.155 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.002 local terms energy: -141.442003 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -48.880 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: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -565.154624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.154624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.707795 (E_RNA) where: Base-Base interactions energy: -422.818 where: short stacking energy: -163.772 Base-Backbone interact. energy: -0.000 local terms energy: -142.889294 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -495.340104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.340104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.761436 (E_RNA) where: Base-Base interactions energy: -363.443 where: short stacking energy: -134.018 Base-Backbone interact. energy: -0.161 local terms energy: -133.157215 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 1.421 (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: 221 Temperature: 1.350000 Total energy: -530.545593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.545593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.868590 (E_RNA) where: Base-Base interactions energy: -393.787 where: short stacking energy: -153.242 Base-Backbone interact. energy: -0.005 local terms energy: -137.130306 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 0.323 (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: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -611.031358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.031358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.305489 (E_RNA) where: Base-Base interactions energy: -445.636 where: short stacking energy: -169.404 Base-Backbone interact. energy: -0.000 local terms energy: -165.668911 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -598.962586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.962586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.211084 (E_RNA) where: Base-Base interactions energy: -435.629 where: short stacking energy: -168.009 Base-Backbone interact. energy: -0.000 local terms energy: -163.582084 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -599.463791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.463791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.574529 (E_RNA) where: Base-Base interactions energy: -441.064 where: short stacking energy: -172.020 Base-Backbone interact. energy: -0.001 local terms energy: -160.042231 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -585.656677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.656677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.912406 (E_RNA) where: Base-Base interactions energy: -430.458 where: short stacking energy: -164.637 Base-Backbone interact. energy: -0.004 local terms energy: -155.450212 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -50.036 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: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -582.307691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.307691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.559604 (E_RNA) where: Base-Base interactions energy: -429.712 where: short stacking energy: -169.936 Base-Backbone interact. energy: -0.002 local terms energy: -152.844881 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -49.323 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: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -578.453842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.453842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.754233 (E_RNA) where: Base-Base interactions energy: -425.288 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.001 local terms energy: -153.465454 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -563.590217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.590217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.436514 (E_RNA) where: Base-Base interactions energy: -409.776 where: short stacking energy: -159.776 Base-Backbone interact. energy: -0.001 local terms energy: -154.659854 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -556.523782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.523782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.904403 (E_RNA) where: Base-Base interactions energy: -421.302 where: short stacking energy: -160.148 Base-Backbone interact. energy: -0.006 local terms energy: -138.994467 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.398 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -549.591993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.591993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.355106 (E_RNA) where: Base-Base interactions energy: -419.155 where: short stacking energy: -161.949 Base-Backbone interact. energy: 1.204 local terms energy: -132.404380 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -46.952 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: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -489.939214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.939214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.554269 (E_RNA) where: Base-Base interactions energy: -360.418 where: short stacking energy: -132.037 Base-Backbone interact. energy: 0.090 local terms energy: -131.226239 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -609.640566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.640566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.014381 (E_RNA) where: Base-Base interactions energy: -447.686 where: short stacking energy: -176.283 Base-Backbone interact. energy: -0.454 local terms energy: -161.874087 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -50.753 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: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -605.061170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.061170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.339593 (E_RNA) where: Base-Base interactions energy: -438.779 where: short stacking energy: -173.090 Base-Backbone interact. energy: -0.000 local terms energy: -167.037854 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -603.987539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.987539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.225501 (E_RNA) where: Base-Base interactions energy: -442.734 where: short stacking energy: -169.168 Base-Backbone interact. energy: -0.002 local terms energy: -161.489660 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -588.847259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.847259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.050730 (E_RNA) where: Base-Base interactions energy: -427.433 where: short stacking energy: -165.733 Base-Backbone interact. energy: -0.002 local terms energy: -161.616166 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -580.345541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.345541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.472481 (E_RNA) where: Base-Base interactions energy: -425.264 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.002 local terms energy: -155.206433 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -50.413 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: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -572.973907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.973907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.498277 (E_RNA) where: Base-Base interactions energy: -427.176 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.280 local terms energy: -146.042696 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -49.514 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: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -565.926965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.926965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.167454 (E_RNA) where: Base-Base interactions energy: -417.488 where: short stacking energy: -155.854 Base-Backbone interact. energy: -0.044 local terms energy: -148.635687 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -560.626182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.626182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.819615 (E_RNA) where: Base-Base interactions energy: -412.383 where: short stacking energy: -153.531 Base-Backbone interact. energy: -0.005 local terms energy: -148.431219 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -549.805938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.805938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.311502 (E_RNA) where: Base-Base interactions energy: -406.681 where: short stacking energy: -156.779 Base-Backbone interact. energy: -0.006 local terms energy: -144.200604 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -475.474327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.474327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.307062 (E_RNA) where: Base-Base interactions energy: -363.563 where: short stacking energy: -138.096 Base-Backbone interact. energy: 2.458 local terms energy: -117.202024 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -613.329315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.329315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.383198 (E_RNA) where: Base-Base interactions energy: -450.264 where: short stacking energy: -176.527 Base-Backbone interact. energy: -0.001 local terms energy: -163.117669 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -605.815887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.815887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.232235 (E_RNA) where: Base-Base interactions energy: -441.722 where: short stacking energy: -172.795 Base-Backbone interact. energy: -0.002 local terms energy: -164.508134 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -50.619 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: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -593.380519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.380519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.562164 (E_RNA) where: Base-Base interactions energy: -427.600 where: short stacking energy: -163.959 Base-Backbone interact. energy: -0.024 local terms energy: -165.938531 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -598.725795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.725795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.806267 (E_RNA) where: Base-Base interactions energy: -442.094 where: short stacking energy: -171.838 Base-Backbone interact. energy: -0.001 local terms energy: -156.710751 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -583.300315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.300315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.389482 (E_RNA) where: Base-Base interactions energy: -426.481 where: short stacking energy: -162.066 Base-Backbone interact. energy: 0.264 local terms energy: -157.172145 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -50.087 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: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -582.520447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.520447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.975637 (E_RNA) where: Base-Base interactions energy: -427.294 where: short stacking energy: -165.018 Base-Backbone interact. energy: -0.004 local terms energy: -155.677306 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -47.815 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: 224 Temperature: 1.200000 Total energy: -571.319059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.319059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.002928 (E_RNA) where: Base-Base interactions energy: -422.592 where: short stacking energy: -167.646 Base-Backbone interact. energy: -0.002 local terms energy: -149.890874 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.684 (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: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -557.835271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.835271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.869346 (E_RNA) where: Base-Base interactions energy: -416.137 where: short stacking energy: -159.895 Base-Backbone interact. energy: -0.017 local terms energy: -143.388002 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -552.149928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.149928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.858984 (E_RNA) where: Base-Base interactions energy: -397.051 where: short stacking energy: -151.701 Base-Backbone interact. energy: -0.282 local terms energy: -156.200375 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -481.381257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.381257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.552819 (E_RNA) where: Base-Base interactions energy: -359.330 where: short stacking energy: -129.231 Base-Backbone interact. energy: 3.492 local terms energy: -126.714927 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -612.096314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.096314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.125638 (E_RNA) where: Base-Base interactions energy: -445.891 where: short stacking energy: -178.013 Base-Backbone interact. energy: -0.001 local terms energy: -166.233760 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -50.715 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: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -601.611340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.611340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.871996 (E_RNA) where: Base-Base interactions energy: -440.223 where: short stacking energy: -172.866 Base-Backbone interact. energy: -0.216 local terms energy: -161.433174 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -596.316282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.316282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.667176 (E_RNA) where: Base-Base interactions energy: -426.987 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.001 local terms energy: -169.679378 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -591.991174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.991174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.476157 (E_RNA) where: Base-Base interactions energy: -438.182 where: short stacking energy: -169.481 Base-Backbone interact. energy: -0.281 local terms energy: -154.013715 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -585.418850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.418850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.023444 (E_RNA) where: Base-Base interactions energy: -427.193 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.004 local terms energy: -158.826248 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -576.423075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.423075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.562807 (E_RNA) where: Base-Base interactions energy: -427.922 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.002 local terms energy: -148.639062 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -570.321648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.321648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.574130 (E_RNA) where: Base-Base interactions energy: -425.972 where: short stacking energy: -160.016 Base-Backbone interact. energy: -0.005 local terms energy: -144.596300 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -47.018 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: 225 Temperature: 1.250000 Total energy: -553.313151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.313151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.986666 (E_RNA) where: Base-Base interactions energy: -407.044 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.045 local terms energy: -147.669787 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -548.424777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.424777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.784863 (E_RNA) where: Base-Base interactions energy: -416.667 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.503 local terms energy: -132.005759 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -457.184301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.184301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.545720 (E_RNA) where: Base-Base interactions energy: -334.272 where: short stacking energy: -125.864 Base-Backbone interact. energy: -0.878 local terms energy: -128.396064 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 6.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -608.193064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.193064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.367596 (E_RNA) where: Base-Base interactions energy: -446.473 where: short stacking energy: -175.579 Base-Backbone interact. energy: -0.009 local terms energy: -161.886046 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -51.011 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: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -599.445720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.445720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.638215 (E_RNA) where: Base-Base interactions energy: -437.348 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.000 local terms energy: -162.290435 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -49.085 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: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -600.485068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.485068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.707409 (E_RNA) where: Base-Base interactions energy: -439.690 where: short stacking energy: -169.985 Base-Backbone interact. energy: -0.000 local terms energy: -161.016768 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -585.324220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.324220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.877999 (E_RNA) where: Base-Base interactions energy: -437.436 where: short stacking energy: -168.741 Base-Backbone interact. energy: -0.002 local terms energy: -148.439356 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -591.417023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.417023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.502950 (E_RNA) where: Base-Base interactions energy: -422.019 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.008 local terms energy: -169.475519 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -51.116 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: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -572.720763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.720763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.193140 (E_RNA) where: Base-Base interactions energy: -418.013 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.123 local terms energy: -155.161294 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -564.405063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.405063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.596707 (E_RNA) where: Base-Base interactions energy: -419.031 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.223 local terms energy: -145.343157 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -557.651418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.651418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.126137 (E_RNA) where: Base-Base interactions energy: -421.601 where: short stacking energy: -164.932 Base-Backbone interact. energy: -0.005 local terms energy: -136.519505 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -47.145 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: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -546.571816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.571816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.240167 (E_RNA) where: Base-Base interactions energy: -410.914 where: short stacking energy: -158.184 Base-Backbone interact. energy: -0.005 local terms energy: -136.800170 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -470.227867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.227867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.384191 (E_RNA) where: Base-Base interactions energy: -335.282 where: short stacking energy: -131.912 Base-Backbone interact. energy: -1.142 local terms energy: -136.404081 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -604.132885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.132885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.661983 (E_RNA) where: Base-Base interactions energy: -434.000 where: short stacking energy: -168.869 Base-Backbone interact. energy: -0.002 local terms energy: -170.659468 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -50.851 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: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -600.896371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.896371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.079256 (E_RNA) where: Base-Base interactions energy: -436.101 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.002 local terms energy: -164.975625 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -50.831 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: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -598.428579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.428579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.517256 (E_RNA) where: Base-Base interactions energy: -444.448 where: short stacking energy: -169.576 Base-Backbone interact. energy: -0.002 local terms energy: -154.067008 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -50.323 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: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -593.333544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.333544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.907747 (E_RNA) where: Base-Base interactions energy: -434.691 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.045 local terms energy: -159.172001 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -576.537016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.537016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.630189 (E_RNA) where: Base-Base interactions energy: -426.685 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.743 local terms energy: -149.202331 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -574.265812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.265812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.607749 (E_RNA) where: Base-Base interactions energy: -432.633 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.001 local terms energy: -142.528892 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -561.263332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.263332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.432806 (E_RNA) where: Base-Base interactions energy: -414.358 where: short stacking energy: -160.298 Base-Backbone interact. energy: -0.012 local terms energy: -147.063078 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -561.414025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.414025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.601096 (E_RNA) where: Base-Base interactions energy: -418.143 where: short stacking energy: -159.250 Base-Backbone interact. energy: -0.239 local terms energy: -143.738523 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -547.932510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.932510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.539742 (E_RNA) where: Base-Base interactions energy: -406.660 where: short stacking energy: -159.181 Base-Backbone interact. energy: -0.001 local terms energy: -141.878873 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -50.087 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: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -501.617998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.617998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.155608 (E_RNA) where: Base-Base interactions energy: -374.979 where: short stacking energy: -142.717 Base-Backbone interact. energy: -0.166 local terms energy: -128.011023 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -612.195260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.195260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.284857 (E_RNA) where: Base-Base interactions energy: -443.083 where: short stacking energy: -170.896 Base-Backbone interact. energy: -0.156 local terms energy: -169.045471 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -604.264888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.264888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.341841 (E_RNA) where: Base-Base interactions energy: -446.111 where: short stacking energy: -173.544 Base-Backbone interact. energy: -0.002 local terms energy: -158.229322 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -53.126 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: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -597.340315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.340315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.679942 (E_RNA) where: Base-Base interactions energy: -434.685 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.631 local terms energy: -162.363685 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -585.874075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.874075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.974674 (E_RNA) where: Base-Base interactions energy: -429.247 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.006 local terms energy: -156.722376 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -584.365784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.365784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.584489 (E_RNA) where: Base-Base interactions energy: -422.568 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.004 local terms energy: -162.011868 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -581.453860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.453860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.821718 (E_RNA) where: Base-Base interactions energy: -429.712 where: short stacking energy: -163.341 Base-Backbone interact. energy: -0.122 local terms energy: -152.312751 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -563.683799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.683799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.151610 (E_RNA) where: Base-Base interactions energy: -423.263 where: short stacking energy: -157.347 Base-Backbone interact. energy: -0.001 local terms energy: -140.888353 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -48.357 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: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -559.739043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.739043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.181689 (E_RNA) where: Base-Base interactions energy: -422.018 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.100 local terms energy: -138.064177 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -547.048243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.048243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.351969 (E_RNA) where: Base-Base interactions energy: -407.728 where: short stacking energy: -152.120 Base-Backbone interact. energy: -0.011 local terms energy: -139.613087 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -47.404 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: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -491.815348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.815348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.601960 (E_RNA) where: Base-Base interactions energy: -365.642 where: short stacking energy: -139.290 Base-Backbone interact. energy: 2.159 local terms energy: -132.984129 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -33.882 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.865 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -600.936444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.936444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.187357 (E_RNA) where: Base-Base interactions energy: -448.174 where: short stacking energy: -172.026 Base-Backbone interact. energy: -0.002 local terms energy: -153.011821 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -612.766068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.766068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.013217 (E_RNA) where: Base-Base interactions energy: -445.378 where: short stacking energy: -176.155 Base-Backbone interact. energy: -0.041 local terms energy: -167.593765 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -589.022363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.022363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.512950 (E_RNA) where: Base-Base interactions energy: -426.846 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.413 local terms energy: -162.254538 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -590.269162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.269162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.395989 (E_RNA) where: Base-Base interactions energy: -428.836 where: short stacking energy: -163.503 Base-Backbone interact. energy: 1.792 local terms energy: -163.352249 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -49.110 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: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -584.391656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.391656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.623610 (E_RNA) where: Base-Base interactions energy: -424.862 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.000 local terms energy: -159.760995 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -577.255762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.255762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.597390 (E_RNA) where: Base-Base interactions energy: -419.396 where: short stacking energy: -156.877 Base-Backbone interact. energy: -0.002 local terms energy: -158.199295 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -566.215522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.215522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.544460 (E_RNA) where: Base-Base interactions energy: -417.385 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.000 local terms energy: -150.670942 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -557.322060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.322060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.829932 (E_RNA) where: Base-Base interactions energy: -423.247 where: short stacking energy: -165.056 Base-Backbone interact. energy: -0.007 local terms energy: -134.575758 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -559.127406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.127406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.650692 (E_RNA) where: Base-Base interactions energy: -411.873 where: short stacking energy: -157.629 Base-Backbone interact. energy: -0.045 local terms energy: -147.732422 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -475.762590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.762590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.485263 (E_RNA) where: Base-Base interactions energy: -346.392 where: short stacking energy: -127.920 Base-Backbone interact. energy: 1.484 local terms energy: -134.577748 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -617.479211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.479211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.696527 (E_RNA) where: Base-Base interactions energy: -447.757 where: short stacking energy: -174.071 Base-Backbone interact. energy: -0.238 local terms energy: -169.701238 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -596.973314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.973314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.137639 (E_RNA) where: Base-Base interactions energy: -435.127 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.002 local terms energy: -162.008631 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -49.550 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: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -604.259674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.259674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.412817 (E_RNA) where: Base-Base interactions energy: -441.508 where: short stacking energy: -169.933 Base-Backbone interact. energy: -0.001 local terms energy: -162.903184 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -49.700 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: 230 Temperature: 1.050000 Total energy: -594.143525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.143525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.286133 (E_RNA) where: Base-Base interactions energy: -434.584 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.001 local terms energy: -159.700809 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -49.806 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: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -580.251600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.251600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.579300 (E_RNA) where: Base-Base interactions energy: -427.980 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.163 local terms energy: -152.436135 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -50.292 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: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -571.092073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.092073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.489844 (E_RNA) where: Base-Base interactions energy: -420.141 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.001 local terms energy: -151.348212 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -563.215464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.215464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.504201 (E_RNA) where: Base-Base interactions energy: -421.470 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.008 local terms energy: -142.025715 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -49.356 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: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -555.910861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.910861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.360230 (E_RNA) where: Base-Base interactions energy: -407.561 where: short stacking energy: -153.576 Base-Backbone interact. energy: -0.004 local terms energy: -148.795854 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -49.202 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: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -556.473804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.473804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.643703 (E_RNA) where: Base-Base interactions energy: -414.408 where: short stacking energy: -156.429 Base-Backbone interact. energy: -0.163 local terms energy: -142.071955 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -48.464 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: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -484.318311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.318311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.317681 (E_RNA) where: Base-Base interactions energy: -368.802 where: short stacking energy: -138.558 Base-Backbone interact. energy: -0.230 local terms energy: -118.586403 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -611.326653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.326653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.801294 (E_RNA) where: Base-Base interactions energy: -444.321 where: short stacking energy: -172.014 Base-Backbone interact. energy: -0.000 local terms energy: -167.479909 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -51.398 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: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -593.669445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.669445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.973894 (E_RNA) where: Base-Base interactions energy: -431.068 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.041 local terms energy: -162.864698 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -51.047 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: 231 Temperature: 1.000000 Total energy: -590.444398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.444398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.796515 (E_RNA) where: Base-Base interactions energy: -430.349 where: short stacking energy: -161.567 Base-Backbone interact. energy: -0.002 local terms energy: -160.445246 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -51.586 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: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -583.230348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.230348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.559295 (E_RNA) where: Base-Base interactions energy: -425.841 where: short stacking energy: -159.593 Base-Backbone interact. energy: -0.002 local terms energy: -157.716932 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -49.856 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: 231 Temperature: 1.100000 Total energy: -574.724565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.724565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.113335 (E_RNA) where: Base-Base interactions energy: -419.837 where: short stacking energy: -158.569 Base-Backbone interact. energy: -0.014 local terms energy: -155.261961 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -565.498101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.498101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.594677 (E_RNA) where: Base-Base interactions energy: -421.544 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.289 local terms energy: -143.761435 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -552.031036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.031036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.499776 (E_RNA) where: Base-Base interactions energy: -409.801 where: short stacking energy: -155.208 Base-Backbone interact. energy: -0.611 local terms energy: -142.087728 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -558.381863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.381863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.815760 (E_RNA) where: Base-Base interactions energy: -407.754 where: short stacking energy: -160.947 Base-Backbone interact. energy: -0.001 local terms energy: -151.060859 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -49.058 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: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -555.524927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.524927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.134269 (E_RNA) where: Base-Base interactions energy: -411.532 where: short stacking energy: -157.076 Base-Backbone interact. energy: -0.562 local terms energy: -144.040013 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -474.986859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.986859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.891691 (E_RNA) where: Base-Base interactions energy: -346.366 where: short stacking energy: -131.427 Base-Backbone interact. energy: -0.635 local terms energy: -137.891306 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 9.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -613.338364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.338364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.512217 (E_RNA) where: Base-Base interactions energy: -447.124 where: short stacking energy: -170.382 Base-Backbone interact. energy: -0.244 local terms energy: -166.144225 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -603.857729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.857729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.330181 (E_RNA) where: Base-Base interactions energy: -437.848 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.000 local terms energy: -166.482338 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -51.746 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: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -588.406487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.406487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.456827 (E_RNA) where: Base-Base interactions energy: -439.219 where: short stacking energy: -171.583 Base-Backbone interact. energy: -0.001 local terms energy: -149.236220 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -589.527173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.527173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.768768 (E_RNA) where: Base-Base interactions energy: -437.738 where: short stacking energy: -173.017 Base-Backbone interact. energy: -0.001 local terms energy: -152.029068 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -49.608 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: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -588.581129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.581129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.872877 (E_RNA) where: Base-Base interactions energy: -434.051 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.278 local terms energy: -154.544241 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -577.285845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.285845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.651299 (E_RNA) where: Base-Base interactions energy: -423.906 where: short stacking energy: -158.543 Base-Backbone interact. energy: -0.045 local terms energy: -153.700384 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -47.923 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: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -569.405698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.405698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.695786 (E_RNA) where: Base-Base interactions energy: -421.164 where: short stacking energy: -160.412 Base-Backbone interact. energy: -0.274 local terms energy: -148.258031 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -46.675 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: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -559.145205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.145205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.823554 (E_RNA) where: Base-Base interactions energy: -418.951 where: short stacking energy: -163.569 Base-Backbone interact. energy: -0.001 local terms energy: -140.871261 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -558.637458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.637458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.969297 (E_RNA) where: Base-Base interactions energy: -409.009 where: short stacking energy: -158.531 Base-Backbone interact. energy: -0.001 local terms energy: -149.960019 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -473.102815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.102815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.612014 (E_RNA) where: Base-Base interactions energy: -351.223 where: short stacking energy: -133.145 Base-Backbone interact. energy: 1.077 local terms energy: -130.155894 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.690 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -611.085968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.085968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.254780 (E_RNA) where: Base-Base interactions energy: -446.864 where: short stacking energy: -171.602 Base-Backbone interact. energy: -0.007 local terms energy: -164.383460 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -48.819 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: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -603.263813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.263813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.321849 (E_RNA) where: Base-Base interactions energy: -448.747 where: short stacking energy: -174.411 Base-Backbone interact. energy: -0.001 local terms energy: -154.646415 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -603.287994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.287994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.404924 (E_RNA) where: Base-Base interactions energy: -436.515 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.156 local terms energy: -166.733701 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -587.217415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.217415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.509466 (E_RNA) where: Base-Base interactions energy: -424.407 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.218 local terms energy: -162.884385 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -588.810611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.810611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.069054 (E_RNA) where: Base-Base interactions energy: -442.204 where: short stacking energy: -173.768 Base-Backbone interact. energy: -0.001 local terms energy: -146.863712 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -47.872 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: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -585.001805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.001805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.194022 (E_RNA) where: Base-Base interactions energy: -434.641 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.255 local terms energy: -150.306336 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.192 (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: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -571.350051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.350051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.390918 (E_RNA) where: Base-Base interactions energy: -422.143 where: short stacking energy: -161.029 Base-Backbone interact. energy: -0.042 local terms energy: -149.205052 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -560.762017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.762017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.891741 (E_RNA) where: Base-Base interactions energy: -411.883 where: short stacking energy: -154.880 Base-Backbone interact. energy: -0.241 local terms energy: -148.767475 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -47.972 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: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -570.417828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.417828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.829456 (E_RNA) where: Base-Base interactions energy: -428.498 where: short stacking energy: -171.020 Base-Backbone interact. energy: -0.014 local terms energy: -142.317209 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -48.423 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: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -491.158703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.158703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.964054 (E_RNA) where: Base-Base interactions energy: -366.369 where: short stacking energy: -140.992 Base-Backbone interact. energy: 1.169 local terms energy: -126.763182 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -605.363997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.363997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.490545 (E_RNA) where: Base-Base interactions energy: -449.597 where: short stacking energy: -172.271 Base-Backbone interact. energy: -0.000 local terms energy: -155.893643 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -48.668 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: 234 Temperature: 0.950000 Total energy: -608.168769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.168769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.271874 (E_RNA) where: Base-Base interactions energy: -445.449 where: short stacking energy: -174.359 Base-Backbone interact. energy: -0.002 local terms energy: -162.820831 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -50.759 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: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -594.634946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.634946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.025597 (E_RNA) where: Base-Base interactions energy: -439.414 where: short stacking energy: -169.916 Base-Backbone interact. energy: -0.002 local terms energy: -155.609085 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -51.611 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: 234 Temperature: 1.050000 Total energy: -592.166314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.166314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.337432 (E_RNA) where: Base-Base interactions energy: -434.894 where: short stacking energy: -166.952 Base-Backbone interact. energy: -0.002 local terms energy: -157.442244 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -587.974824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.974824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.557047 (E_RNA) where: Base-Base interactions energy: -434.970 where: short stacking energy: -167.206 Base-Backbone interact. energy: -0.008 local terms energy: -153.579040 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -577.936894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.936894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.202993 (E_RNA) where: Base-Base interactions energy: -429.808 where: short stacking energy: -166.536 Base-Backbone interact. energy: -0.004 local terms energy: -148.391114 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -49.642 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: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -567.512041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.512041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.818175 (E_RNA) where: Base-Base interactions energy: -419.272 where: short stacking energy: -158.250 Base-Backbone interact. energy: 0.491 local terms energy: -149.037635 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -557.486216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.486216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.484984 (E_RNA) where: Base-Base interactions energy: -416.733 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.536 local terms energy: -141.216134 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -557.603624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.603624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.108976 (E_RNA) where: Base-Base interactions energy: -412.915 where: short stacking energy: -157.472 Base-Backbone interact. energy: -0.002 local terms energy: -147.189597 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.997 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -486.489422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.489422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.189542 (E_RNA) where: Base-Base interactions energy: -364.411 where: short stacking energy: -137.018 Base-Backbone interact. energy: -0.087 local terms energy: -125.058457 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -609.524115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.524115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.827265 (E_RNA) where: Base-Base interactions energy: -447.685 where: short stacking energy: -174.211 Base-Backbone interact. energy: -0.001 local terms energy: -162.141258 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -604.541723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.541723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.868604 (E_RNA) where: Base-Base interactions energy: -451.103 where: short stacking energy: -176.558 Base-Backbone interact. energy: -0.003 local terms energy: -153.762316 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -48.644 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: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -579.266363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.266363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.554793 (E_RNA) where: Base-Base interactions energy: -420.860 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.072 local terms energy: -158.621935 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -47.080 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: 235 Temperature: 1.050000 Total energy: -591.359079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.359079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.857959 (E_RNA) where: Base-Base interactions energy: -432.730 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.004 local terms energy: -159.123704 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -577.911086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.911086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.538553 (E_RNA) where: Base-Base interactions energy: -432.868 where: short stacking energy: -167.074 Base-Backbone interact. energy: -0.003 local terms energy: -145.667338 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -578.081096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.081096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.384207 (E_RNA) where: Base-Base interactions energy: -422.797 where: short stacking energy: -160.489 Base-Backbone interact. energy: -0.016 local terms energy: -155.571024 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -583.396049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.396049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.661174 (E_RNA) where: Base-Base interactions energy: -428.801 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.246 local terms energy: -154.614033 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -50.201 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: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -575.816605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.816605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.030082 (E_RNA) where: Base-Base interactions energy: -414.224 where: short stacking energy: -155.549 Base-Backbone interact. energy: -0.000 local terms energy: -161.806280 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -563.446165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.446165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.838846 (E_RNA) where: Base-Base interactions energy: -421.818 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.244 local terms energy: -141.775931 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -478.703606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.703606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.088967 (E_RNA) where: Base-Base interactions energy: -357.488 where: short stacking energy: -136.146 Base-Backbone interact. energy: -0.640 local terms energy: -125.726605 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -614.955148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.955148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.085432 (E_RNA) where: Base-Base interactions energy: -445.366 where: short stacking energy: -169.497 Base-Backbone interact. energy: -0.004 local terms energy: -169.715286 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -52.919 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: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -598.072841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.072841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.160701 (E_RNA) where: Base-Base interactions energy: -440.736 where: short stacking energy: -172.415 Base-Backbone interact. energy: -0.013 local terms energy: -157.411928 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -600.032071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.032071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.379718 (E_RNA) where: Base-Base interactions energy: -436.047 where: short stacking energy: -168.206 Base-Backbone interact. energy: -0.001 local terms energy: -164.331919 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -49.823 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: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -582.988804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.988804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.336728 (E_RNA) where: Base-Base interactions energy: -431.013 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.264 local terms energy: -152.060284 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -571.508570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.508570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.118026 (E_RNA) where: Base-Base interactions energy: -427.098 where: short stacking energy: -167.276 Base-Backbone interact. energy: -0.244 local terms energy: -144.775186 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -48.987 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: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -575.604677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.604677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.793831 (E_RNA) where: Base-Base interactions energy: -421.642 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.125 local terms energy: -154.026859 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -569.049044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.049044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.360085 (E_RNA) where: Base-Base interactions energy: -417.151 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.487 local terms energy: -151.721248 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -565.338643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.338643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.793616 (E_RNA) where: Base-Base interactions energy: -407.967 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.001 local terms energy: -157.825831 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -46.795 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: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -484.405930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.405930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.033179 (E_RNA) where: Base-Base interactions energy: -357.814 where: short stacking energy: -134.481 Base-Backbone interact. energy: 0.015 local terms energy: -131.802992 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -547.787705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.787705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.271320 (E_RNA) where: Base-Base interactions energy: -405.193 where: short stacking energy: -155.019 Base-Backbone interact. energy: -0.280 local terms energy: -142.798295 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -614.069382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.069382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.275271 (E_RNA) where: Base-Base interactions energy: -449.518 where: short stacking energy: -174.749 Base-Backbone interact. energy: -0.041 local terms energy: -164.715412 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -52.243 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: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -613.070344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.070344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.446921 (E_RNA) where: Base-Base interactions energy: -442.374 where: short stacking energy: -170.278 Base-Backbone interact. energy: -0.000 local terms energy: -171.072963 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -595.738111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.738111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.123561 (E_RNA) where: Base-Base interactions energy: -433.983 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.001 local terms energy: -162.138577 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -51.392 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: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -586.648979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.648979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.825249 (E_RNA) where: Base-Base interactions energy: -422.464 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.788 local terms energy: -163.573214 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -49.890 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: 237 Temperature: 1.100000 Total energy: -592.423835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.423835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.566563 (E_RNA) where: Base-Base interactions energy: -435.599 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.015 local terms energy: -156.952734 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -49.776 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: 237 Temperature: 1.150000 Total energy: -576.504702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.504702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.761297 (E_RNA) where: Base-Base interactions energy: -428.899 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.122 local terms energy: -148.571712 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -565.026941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.026941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.543635 (E_RNA) where: Base-Base interactions energy: -413.772 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.007 local terms energy: -151.764246 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -574.617213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.617213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.736685 (E_RNA) where: Base-Base interactions energy: -421.033 where: short stacking energy: -160.185 Base-Backbone interact. energy: -0.607 local terms energy: -153.097279 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -50.521 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: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -493.843153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.843153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.410667 (E_RNA) where: Base-Base interactions energy: -364.769 where: short stacking energy: -137.454 Base-Backbone interact. energy: 3.642 local terms energy: -133.283578 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -531.824158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.824158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.403276 (E_RNA) where: Base-Base interactions energy: -396.892 where: short stacking energy: -147.902 Base-Backbone interact. energy: -0.008 local terms energy: -135.504071 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -47.813 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: 238 Temperature: 0.900000 Total energy: -617.004171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.004171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.375994 (E_RNA) where: Base-Base interactions energy: -448.620 where: short stacking energy: -175.160 Base-Backbone interact. energy: -0.001 local terms energy: -168.755256 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -599.163298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.163298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.309636 (E_RNA) where: Base-Base interactions energy: -440.321 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.001 local terms energy: -158.988138 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -603.857097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.857097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.250190 (E_RNA) where: Base-Base interactions energy: -441.210 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.001 local terms energy: -163.038560 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -50.050 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: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -588.374162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.374162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.500598 (E_RNA) where: Base-Base interactions energy: -430.275 where: short stacking energy: -171.059 Base-Backbone interact. energy: -0.001 local terms energy: -158.910715 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -590.466216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.466216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.812796 (E_RNA) where: Base-Base interactions energy: -433.844 where: short stacking energy: -165.164 Base-Backbone interact. energy: -0.239 local terms energy: -157.468655 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -582.080724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.080724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.151816 (E_RNA) where: Base-Base interactions energy: -428.023 where: short stacking energy: -157.200 Base-Backbone interact. energy: -0.001 local terms energy: -154.128150 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -564.818136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.818136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.843827 (E_RNA) where: Base-Base interactions energy: -413.492 where: short stacking energy: -161.341 Base-Backbone interact. energy: -0.009 local terms energy: -152.342349 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -553.401378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.401378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.714143 (E_RNA) where: Base-Base interactions energy: -405.742 where: short stacking energy: -156.590 Base-Backbone interact. energy: -0.001 local terms energy: -147.971127 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -49.226 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: 238 Temperature: 1.300000 Total energy: -541.152654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.152654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.214808 (E_RNA) where: Base-Base interactions energy: -407.015 where: short stacking energy: -153.906 Base-Backbone interact. energy: -0.167 local terms energy: -135.032965 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -476.646641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.646641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.762859 (E_RNA) where: Base-Base interactions energy: -358.389 where: short stacking energy: -128.617 Base-Backbone interact. energy: 1.800 local terms energy: -123.173940 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -606.092312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.092312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.192469 (E_RNA) where: Base-Base interactions energy: -441.411 where: short stacking energy: -170.174 Base-Backbone interact. energy: -0.000 local terms energy: -164.781284 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -50.602 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: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -606.318844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.318844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.487512 (E_RNA) where: Base-Base interactions energy: -440.009 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.125 local terms energy: -166.551950 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -592.053164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.053164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.193775 (E_RNA) where: Base-Base interactions energy: -430.367 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.000 local terms energy: -161.826282 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -595.185952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.185952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.388986 (E_RNA) where: Base-Base interactions energy: -441.270 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.000 local terms energy: -154.152129 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -587.311271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.311271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.455959 (E_RNA) where: Base-Base interactions energy: -427.582 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.001 local terms energy: -159.873722 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -577.930570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.930570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.223884 (E_RNA) where: Base-Base interactions energy: -430.274 where: short stacking energy: -167.438 Base-Backbone interact. energy: -0.002 local terms energy: -147.947411 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -571.136004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.136004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.460794 (E_RNA) where: Base-Base interactions energy: -432.865 where: short stacking energy: -168.179 Base-Backbone interact. energy: -0.003 local terms energy: -138.592835 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -46.771 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: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -554.839781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.839781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.227543 (E_RNA) where: Base-Base interactions energy: -420.010 where: short stacking energy: -160.034 Base-Backbone interact. energy: 0.089 local terms energy: -135.306330 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -48.377 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: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -532.901093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.901093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.053612 (E_RNA) where: Base-Base interactions energy: -397.781 where: short stacking energy: -140.525 Base-Backbone interact. energy: -0.006 local terms energy: -136.893607 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -488.557534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.557534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.869215 (E_RNA) where: Base-Base interactions energy: -363.422 where: short stacking energy: -133.563 Base-Backbone interact. energy: -0.101 local terms energy: -126.346649 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -610.704464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.704464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.885807 (E_RNA) where: Base-Base interactions energy: -452.939 where: short stacking energy: -175.284 Base-Backbone interact. energy: -0.001 local terms energy: -157.946254 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -48.112 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: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -603.249711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.249711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.698972 (E_RNA) where: Base-Base interactions energy: -438.794 where: short stacking energy: -171.674 Base-Backbone interact. energy: -0.000 local terms energy: -164.904530 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -49.963 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: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -587.337723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.337723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.676759 (E_RNA) where: Base-Base interactions energy: -436.569 where: short stacking energy: -166.661 Base-Backbone interact. energy: -0.009 local terms energy: -151.450663 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -592.989493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.989493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.666650 (E_RNA) where: Base-Base interactions energy: -428.754 where: short stacking energy: -168.739 Base-Backbone interact. energy: -0.047 local terms energy: -164.864902 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -49.673 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: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -585.161099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.161099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.198463 (E_RNA) where: Base-Base interactions energy: -438.193 where: short stacking energy: -169.507 Base-Backbone interact. energy: -0.015 local terms energy: -149.440807 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.450 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -582.732191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.732191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.032864 (E_RNA) where: Base-Base interactions energy: -428.976 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.002 local terms energy: -154.055056 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -570.009705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.009705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.955346 (E_RNA) where: Base-Base interactions energy: -419.842 where: short stacking energy: -157.160 Base-Backbone interact. energy: -0.340 local terms energy: -150.773118 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -557.347790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.347790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.756455 (E_RNA) where: Base-Base interactions energy: -412.356 where: short stacking energy: -157.998 Base-Backbone interact. energy: 1.005 local terms energy: -146.406178 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -551.424995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.424995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.886013 (E_RNA) where: Base-Base interactions energy: -404.687 where: short stacking energy: -158.493 Base-Backbone interact. energy: -0.291 local terms energy: -146.907705 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -491.334274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.334274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.830043 (E_RNA) where: Base-Base interactions energy: -368.059 where: short stacking energy: -139.761 Base-Backbone interact. energy: 1.149 local terms energy: -130.919767 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -602.619696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.619696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.686723 (E_RNA) where: Base-Base interactions energy: -444.286 where: short stacking energy: -171.985 Base-Backbone interact. energy: -0.045 local terms energy: -158.355876 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -603.488771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.488771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.795423 (E_RNA) where: Base-Base interactions energy: -438.366 where: short stacking energy: -172.201 Base-Backbone interact. energy: -0.001 local terms energy: -165.836237 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -605.870235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.870235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.120847 (E_RNA) where: Base-Base interactions energy: -439.132 where: short stacking energy: -173.374 Base-Backbone interact. energy: -0.001 local terms energy: -166.988317 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -52.214 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: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -584.379474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.379474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.588058 (E_RNA) where: Base-Base interactions energy: -436.865 where: short stacking energy: -170.250 Base-Backbone interact. energy: -0.001 local terms energy: -150.192676 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.471 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -582.507699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.507699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.679983 (E_RNA) where: Base-Base interactions energy: -425.618 where: short stacking energy: -165.973 Base-Backbone interact. energy: -0.002 local terms energy: -157.060570 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -49.097 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: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -575.269504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.269504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.734507 (E_RNA) where: Base-Base interactions energy: -429.700 where: short stacking energy: -166.193 Base-Backbone interact. energy: -0.001 local terms energy: -146.033773 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -574.511663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.511663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.588115 (E_RNA) where: Base-Base interactions energy: -421.387 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.001 local terms energy: -153.529688 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -553.054145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.054145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.352570 (E_RNA) where: Base-Base interactions energy: -400.009 where: short stacking energy: -151.652 Base-Backbone interact. energy: -0.002 local terms energy: -153.340785 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -554.513366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.513366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.740241 (E_RNA) where: Base-Base interactions energy: -413.830 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.002 local terms energy: -140.908352 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -476.098877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.098877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.903580 (E_RNA) where: Base-Base interactions energy: -354.167 where: short stacking energy: -134.007 Base-Backbone interact. energy: 0.785 local terms energy: -125.522279 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -604.747235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.747235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.015030 (E_RNA) where: Base-Base interactions energy: -443.831 where: short stacking energy: -171.359 Base-Backbone interact. energy: -0.007 local terms energy: -161.176832 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -600.469754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.469754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.626036 (E_RNA) where: Base-Base interactions energy: -439.112 where: short stacking energy: -168.448 Base-Backbone interact. energy: -0.001 local terms energy: -161.513008 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -601.585965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.585965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.842533 (E_RNA) where: Base-Base interactions energy: -436.467 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.000 local terms energy: -165.374899 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -50.292 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: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -585.820408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.820408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.896261 (E_RNA) where: Base-Base interactions energy: -437.993 where: short stacking energy: -173.322 Base-Backbone interact. energy: -0.001 local terms energy: -150.899540 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.997 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -587.477893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.477893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.844325 (E_RNA) where: Base-Base interactions energy: -427.366 where: short stacking energy: -159.247 Base-Backbone interact. energy: -0.000 local terms energy: -160.478067 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -49.233 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: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -578.163836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.163836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.426238 (E_RNA) where: Base-Base interactions energy: -428.315 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.001 local terms energy: -150.110643 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -567.877755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.877755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.238457 (E_RNA) where: Base-Base interactions energy: -424.117 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.002 local terms energy: -144.119343 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -568.946128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.946128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.122552 (E_RNA) where: Base-Base interactions energy: -426.928 where: short stacking energy: -168.113 Base-Backbone interact. energy: -0.003 local terms energy: -144.215758 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -557.560039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.560039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.014657 (E_RNA) where: Base-Base interactions energy: -414.691 where: short stacking energy: -165.289 Base-Backbone interact. energy: 0.355 local terms energy: -143.677958 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -481.318692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.318692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.402465 (E_RNA) where: Base-Base interactions energy: -352.066 where: short stacking energy: -129.972 Base-Backbone interact. energy: -0.270 local terms energy: -133.206921 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -603.377602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.377602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.925964 (E_RNA) where: Base-Base interactions energy: -438.027 where: short stacking energy: -172.341 Base-Backbone interact. energy: -0.005 local terms energy: -165.928844 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -595.575770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.575770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.608028 (E_RNA) where: Base-Base interactions energy: -441.189 where: short stacking energy: -170.525 Base-Backbone interact. energy: -0.001 local terms energy: -155.168909 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -597.479951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.479951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.910169 (E_RNA) where: Base-Base interactions energy: -434.780 where: short stacking energy: -170.729 Base-Backbone interact. energy: -0.000 local terms energy: -163.129897 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -585.985587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.985587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.494016 (E_RNA) where: Base-Base interactions energy: -428.516 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.007 local terms energy: -157.970964 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -571.183368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.183368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.471639 (E_RNA) where: Base-Base interactions energy: -429.853 where: short stacking energy: -165.023 Base-Backbone interact. energy: -0.001 local terms energy: -142.194189 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -568.009518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.009518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.210058 (E_RNA) where: Base-Base interactions energy: -419.768 where: short stacking energy: -157.867 Base-Backbone interact. energy: -0.007 local terms energy: -148.434742 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -580.853390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.853390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.034063 (E_RNA) where: Base-Base interactions energy: -421.432 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.002 local terms energy: -159.599961 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -51.030 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: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -558.677703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.677703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.121079 (E_RNA) where: Base-Base interactions energy: -408.102 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.383 local terms energy: -150.635722 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -555.783806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.783806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.145131 (E_RNA) where: Base-Base interactions energy: -413.746 where: short stacking energy: -158.893 Base-Backbone interact. energy: -0.006 local terms energy: -145.637297 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.244 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -483.555816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.555816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.935347 (E_RNA) where: Base-Base interactions energy: -366.329 where: short stacking energy: -141.114 Base-Backbone interact. energy: -0.394 local terms energy: -124.859385 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 6.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -605.723290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.723290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.859375 (E_RNA) where: Base-Base interactions energy: -442.849 where: short stacking energy: -169.139 Base-Backbone interact. energy: -0.156 local terms energy: -163.819142 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -599.860456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.860456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.113004 (E_RNA) where: Base-Base interactions energy: -440.649 where: short stacking energy: -173.146 Base-Backbone interact. energy: -0.005 local terms energy: -159.459193 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -50.591 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: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -598.083675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.083675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.703305 (E_RNA) where: Base-Base interactions energy: -435.677 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.159 local terms energy: -162.867361 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -52.939 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: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -589.998690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.998690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.254440 (E_RNA) where: Base-Base interactions energy: -437.506 where: short stacking energy: -169.136 Base-Backbone interact. energy: -0.001 local terms energy: -152.747295 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -49.671 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: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -579.169072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.169072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.487963 (E_RNA) where: Base-Base interactions energy: -418.707 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.001 local terms energy: -160.780177 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -50.219 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: 244 Temperature: 1.150000 Total energy: -569.856548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.856548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.081175 (E_RNA) where: Base-Base interactions energy: -423.712 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.001 local terms energy: -146.367415 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -48.014 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: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -585.770015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.770015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.117946 (E_RNA) where: Base-Base interactions energy: -426.782 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.003 local terms energy: -159.333057 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -554.940308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.940308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.441075 (E_RNA) where: Base-Base interactions energy: -408.559 where: short stacking energy: -157.777 Base-Backbone interact. energy: -0.003 local terms energy: -146.879014 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -49.001 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: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -553.821308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.821308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.958909 (E_RNA) where: Base-Base interactions energy: -417.639 where: short stacking energy: -158.171 Base-Backbone interact. energy: -0.322 local terms energy: -137.109206 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -486.457957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.457957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.009802 (E_RNA) where: Base-Base interactions energy: -377.527 where: short stacking energy: -135.535 Base-Backbone interact. energy: -0.933 local terms energy: -109.114167 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -613.079909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.079909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.136999 (E_RNA) where: Base-Base interactions energy: -449.508 where: short stacking energy: -172.659 Base-Backbone interact. energy: -0.002 local terms energy: -163.627278 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -607.985654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.985654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.167628 (E_RNA) where: Base-Base interactions energy: -441.115 where: short stacking energy: -173.370 Base-Backbone interact. energy: -0.001 local terms energy: -167.544490 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -598.984685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.984685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.338503 (E_RNA) where: Base-Base interactions energy: -433.952 where: short stacking energy: -162.190 Base-Backbone interact. energy: -0.008 local terms energy: -165.378820 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -49.955 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: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -585.053666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.053666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.426360 (E_RNA) where: Base-Base interactions energy: -434.942 where: short stacking energy: -173.382 Base-Backbone interact. energy: -0.003 local terms energy: -150.481418 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -575.560365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.560365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.751889 (E_RNA) where: Base-Base interactions energy: -426.552 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.007 local terms energy: -149.192801 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -570.883263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.883263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.243708 (E_RNA) where: Base-Base interactions energy: -432.731 where: short stacking energy: -165.081 Base-Backbone interact. energy: -0.012 local terms energy: -138.500853 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -557.003501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.003501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.297216 (E_RNA) where: Base-Base interactions energy: -420.781 where: short stacking energy: -159.053 Base-Backbone interact. energy: -0.001 local terms energy: -137.800469 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -45.323 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -559.185028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.185028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.326238 (E_RNA) where: Base-Base interactions energy: -410.443 where: short stacking energy: -154.718 Base-Backbone interact. energy: -0.006 local terms energy: -150.122760 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -557.790847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.790847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.117404 (E_RNA) where: Base-Base interactions energy: -416.008 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.003 local terms energy: -142.105719 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -45.728 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: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -506.830836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.830836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.416344 (E_RNA) where: Base-Base interactions energy: -371.698 where: short stacking energy: -138.125 Base-Backbone interact. energy: -1.450 local terms energy: -134.843901 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -604.534503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.534503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.839486 (E_RNA) where: Base-Base interactions energy: -447.433 where: short stacking energy: -172.373 Base-Backbone interact. energy: -0.001 local terms energy: -157.973626 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -53.193 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -610.924516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.924516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.067197 (E_RNA) where: Base-Base interactions energy: -442.518 where: short stacking energy: -171.099 Base-Backbone interact. energy: -0.001 local terms energy: -168.547780 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -50.384 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: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -594.581313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.581313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.836777 (E_RNA) where: Base-Base interactions energy: -425.893 where: short stacking energy: -163.191 Base-Backbone interact. energy: -0.124 local terms energy: -168.819335 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -581.555991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.555991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.997763 (E_RNA) where: Base-Base interactions energy: -430.310 where: short stacking energy: -166.919 Base-Backbone interact. energy: -0.002 local terms energy: -151.686301 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -577.965916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.965916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.232087 (E_RNA) where: Base-Base interactions energy: -429.152 where: short stacking energy: -165.572 Base-Backbone interact. energy: -0.006 local terms energy: -149.074064 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -49.286 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: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -566.446788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.446788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.608188 (E_RNA) where: Base-Base interactions energy: -422.533 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.001 local terms energy: -144.199685 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -569.439218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.439218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.611680 (E_RNA) where: Base-Base interactions energy: -420.983 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.156 local terms energy: -148.479442 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.172 (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: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -553.541500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.541500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.171796 (E_RNA) where: Base-Base interactions energy: -402.004 where: short stacking energy: -158.002 Base-Backbone interact. energy: -0.000 local terms energy: -152.167237 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -502.846557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.846557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.231924 (E_RNA) where: Base-Base interactions energy: -380.844 where: short stacking energy: -142.722 Base-Backbone interact. energy: 0.852 local terms energy: -128.936793 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.697 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -538.123735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.123735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.677217 (E_RNA) where: Base-Base interactions energy: -390.237 where: short stacking energy: -141.735 Base-Backbone interact. energy: -0.257 local terms energy: -148.183617 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -611.103106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.103106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.274481 (E_RNA) where: Base-Base interactions energy: -445.096 where: short stacking energy: -171.454 Base-Backbone interact. energy: -0.002 local terms energy: -166.176476 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -52.049 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: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -599.689271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.689271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.126412 (E_RNA) where: Base-Base interactions energy: -437.058 where: short stacking energy: -166.692 Base-Backbone interact. energy: -0.001 local terms energy: -163.067524 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -51.716 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: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -602.414065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.414065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.537419 (E_RNA) where: Base-Base interactions energy: -438.470 where: short stacking energy: -170.624 Base-Backbone interact. energy: -0.122 local terms energy: -163.945380 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -584.335026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.335026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.442269 (E_RNA) where: Base-Base interactions energy: -422.640 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.005 local terms energy: -161.797906 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -590.581015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.581015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.735550 (E_RNA) where: Base-Base interactions energy: -435.583 where: short stacking energy: -169.234 Base-Backbone interact. energy: -0.004 local terms energy: -155.148595 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -52.031 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -567.073533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.073533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.728676 (E_RNA) where: Base-Base interactions energy: -409.005 where: short stacking energy: -163.191 Base-Backbone interact. energy: -0.001 local terms energy: -158.987101 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -571.033602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.033602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.335188 (E_RNA) where: Base-Base interactions energy: -418.299 where: short stacking energy: -161.432 Base-Backbone interact. energy: -0.001 local terms energy: -154.029212 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -555.838349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.838349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.430803 (E_RNA) where: Base-Base interactions energy: -414.937 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.001 local terms energy: -141.493240 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -48.794 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: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -501.250787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.250787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.616349 (E_RNA) where: Base-Base interactions energy: -382.167 where: short stacking energy: -143.577 Base-Backbone interact. energy: 0.366 local terms energy: -121.766146 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -13.057 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -541.140054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.140054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.453754 (E_RNA) where: Base-Base interactions energy: -404.246 where: short stacking energy: -156.394 Base-Backbone interact. energy: -0.005 local terms energy: -137.203155 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -48.466 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: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -609.088168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.088168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.307493 (E_RNA) where: Base-Base interactions energy: -442.331 where: short stacking energy: -172.083 Base-Backbone interact. energy: -0.002 local terms energy: -166.974717 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -49.459 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: 248 Temperature: 0.950000 Total energy: -601.821744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.821744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.099717 (E_RNA) where: Base-Base interactions energy: -435.059 where: short stacking energy: -168.254 Base-Backbone interact. energy: -0.002 local terms energy: -167.038910 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -51.552 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: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -600.583277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.583277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.731174 (E_RNA) where: Base-Base interactions energy: -432.612 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.014 local terms energy: -168.105038 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -49.903 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: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -594.451649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.451649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.772664 (E_RNA) where: Base-Base interactions energy: -433.928 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.001 local terms energy: -160.843414 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -48.573 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: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -586.480885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.480885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.939652 (E_RNA) where: Base-Base interactions energy: -431.913 where: short stacking energy: -164.736 Base-Backbone interact. energy: -0.001 local terms energy: -155.025646 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -570.429305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.429305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.651693 (E_RNA) where: Base-Base interactions energy: -417.121 where: short stacking energy: -162.222 Base-Backbone interact. energy: -0.008 local terms energy: -153.760482 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -559.163835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.163835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.666079 (E_RNA) where: Base-Base interactions energy: -419.722 where: short stacking energy: -168.369 Base-Backbone interact. energy: -0.155 local terms energy: -139.788959 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -551.916636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.916636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.619387 (E_RNA) where: Base-Base interactions energy: -404.334 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.010 local terms energy: -148.275593 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -45.945 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: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -540.988686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.988686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.478936 (E_RNA) where: Base-Base interactions energy: -409.972 where: short stacking energy: -157.738 Base-Backbone interact. energy: -0.005 local terms energy: -131.501755 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -518.684281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.684281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.770581 (E_RNA) where: Base-Base interactions energy: -379.575 where: short stacking energy: -141.824 Base-Backbone interact. energy: 0.401 local terms energy: -147.450379 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.854 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -614.403119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.403119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.640212 (E_RNA) where: Base-Base interactions energy: -441.771 where: short stacking energy: -170.296 Base-Backbone interact. energy: -0.000 local terms energy: -172.869247 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -51.975 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -599.171439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.171439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.630090 (E_RNA) where: Base-Base interactions energy: -442.974 where: short stacking energy: -170.991 Base-Backbone interact. energy: -0.001 local terms energy: -156.655059 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -589.853685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.853685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.168273 (E_RNA) where: Base-Base interactions energy: -437.413 where: short stacking energy: -172.285 Base-Backbone interact. energy: -0.123 local terms energy: -153.243704 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -587.985628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.985628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.272660 (E_RNA) where: Base-Base interactions energy: -435.996 where: short stacking energy: -170.336 Base-Backbone interact. energy: -0.007 local terms energy: -152.268761 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -50.476 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: 249 Temperature: 1.100000 Total energy: -589.194493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.194493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.501433 (E_RNA) where: Base-Base interactions energy: -433.153 where: short stacking energy: -166.754 Base-Backbone interact. energy: 0.584 local terms energy: -156.973359 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -570.242163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.242163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.480177 (E_RNA) where: Base-Base interactions energy: -426.412 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.018 local terms energy: -144.050215 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -46.953 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: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -574.381463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.381463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.553377 (E_RNA) where: Base-Base interactions energy: -424.917 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.004 local terms energy: -149.632358 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -561.875243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.875243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.181608 (E_RNA) where: Base-Base interactions energy: -417.991 where: short stacking energy: -159.600 Base-Backbone interact. energy: -0.046 local terms energy: -144.145013 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -544.472625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.472625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.910878 (E_RNA) where: Base-Base interactions energy: -408.701 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.010 local terms energy: -136.637950 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -492.496892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.496892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.796748 (E_RNA) where: Base-Base interactions energy: -366.885 where: short stacking energy: -136.276 Base-Backbone interact. energy: 0.245 local terms energy: -127.513213 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -612.803534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.803534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.067206 (E_RNA) where: Base-Base interactions energy: -445.202 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.001 local terms energy: -167.864525 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -54.110 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -607.536545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.536545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.731493 (E_RNA) where: Base-Base interactions energy: -446.140 where: short stacking energy: -170.240 Base-Backbone interact. energy: -0.000 local terms energy: -161.590953 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -599.653528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.653528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.731556 (E_RNA) where: Base-Base interactions energy: -439.693 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.002 local terms energy: -160.037101 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -586.862521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.862521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.540782 (E_RNA) where: Base-Base interactions energy: -434.608 where: short stacking energy: -168.876 Base-Backbone interact. energy: -0.008 local terms energy: -153.219272 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.678 (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: 250 Temperature: 1.100000 Total energy: -591.845475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.845475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.978930 (E_RNA) where: Base-Base interactions energy: -436.905 where: short stacking energy: -162.826 Base-Backbone interact. energy: 0.611 local terms energy: -155.684175 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -49.624 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: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -572.563286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.563286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.723277 (E_RNA) where: Base-Base interactions energy: -424.960 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.065 local terms energy: -148.035723 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -576.222341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.222341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.721329 (E_RNA) where: Base-Base interactions energy: -415.021 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.001 local terms energy: -161.699279 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -48.209 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: 250 Temperature: 1.250000 Total energy: -558.146145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.146145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.608524 (E_RNA) where: Base-Base interactions energy: -415.433 where: short stacking energy: -164.249 Base-Backbone interact. energy: -0.587 local terms energy: -142.588976 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -47.841 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: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -521.225486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.225486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.830406 (E_RNA) where: Base-Base interactions energy: -387.521 where: short stacking energy: -144.019 Base-Backbone interact. energy: 1.550 local terms energy: -136.354993 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -550.260768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.260768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.605060 (E_RNA) where: Base-Base interactions energy: -401.636 where: short stacking energy: -149.297 Base-Backbone interact. energy: -0.011 local terms energy: -148.958159 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -50.961 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: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -612.067996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.067996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.173806 (E_RNA) where: Base-Base interactions energy: -444.450 where: short stacking energy: -177.266 Base-Backbone interact. energy: -0.001 local terms energy: -167.721890 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -605.242855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.242855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.418455 (E_RNA) where: Base-Base interactions energy: -445.220 where: short stacking energy: -176.492 Base-Backbone interact. energy: -0.001 local terms energy: -160.196638 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -587.169762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.169762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.271702 (E_RNA) where: Base-Base interactions energy: -430.177 where: short stacking energy: -167.213 Base-Backbone interact. energy: -0.431 local terms energy: -156.663462 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -600.053213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.053213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.243590 (E_RNA) where: Base-Base interactions energy: -434.626 where: short stacking energy: -166.380 Base-Backbone interact. energy: -0.240 local terms energy: -165.378288 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -588.007359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.007359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.333791 (E_RNA) where: Base-Base interactions energy: -428.975 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.001 local terms energy: -159.560109 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -569.586557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.586557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.922758 (E_RNA) where: Base-Base interactions energy: -427.698 where: short stacking energy: -165.475 Base-Backbone interact. energy: -0.360 local terms energy: -141.864203 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -571.117774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.117774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.415693 (E_RNA) where: Base-Base interactions energy: -416.071 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.041 local terms energy: -155.303328 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -550.875427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.875427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.113141 (E_RNA) where: Base-Base interactions energy: -411.013 where: short stacking energy: -152.061 Base-Backbone interact. energy: -0.162 local terms energy: -139.937833 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -507.556886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.556886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.930775 (E_RNA) where: Base-Base interactions energy: -390.450 where: short stacking energy: -138.583 Base-Backbone interact. energy: -0.276 local terms energy: -122.127175 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.922 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -546.238918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.238918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.844522 (E_RNA) where: Base-Base interactions energy: -395.432 where: short stacking energy: -152.256 Base-Backbone interact. energy: -0.008 local terms energy: -151.405316 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -47.294 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: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -608.824636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.824636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.174555 (E_RNA) where: Base-Base interactions energy: -444.046 where: short stacking energy: -174.282 Base-Backbone interact. energy: -0.001 local terms energy: -165.128284 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -51.824 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: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -610.368060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.368060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.618706 (E_RNA) where: Base-Base interactions energy: -441.032 where: short stacking energy: -172.365 Base-Backbone interact. energy: -0.002 local terms energy: -169.584977 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -597.418676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.418676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.519807 (E_RNA) where: Base-Base interactions energy: -437.723 where: short stacking energy: -169.551 Base-Backbone interact. energy: -0.042 local terms energy: -159.754452 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -590.439374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.439374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.620005 (E_RNA) where: Base-Base interactions energy: -430.337 where: short stacking energy: -173.295 Base-Backbone interact. energy: -0.003 local terms energy: -160.279553 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -582.137894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.137894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.542004 (E_RNA) where: Base-Base interactions energy: -426.786 where: short stacking energy: -163.449 Base-Backbone interact. energy: -0.003 local terms energy: -158.385977 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.633 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -578.630805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.630805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.831178 (E_RNA) where: Base-Base interactions energy: -431.314 where: short stacking energy: -167.657 Base-Backbone interact. energy: -0.123 local terms energy: -147.394501 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -47.778 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: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -574.521327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.521327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.590768 (E_RNA) where: Base-Base interactions energy: -424.946 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.587 local terms energy: -149.057204 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -49.859 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: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -562.148080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.148080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.603815 (E_RNA) where: Base-Base interactions energy: -418.721 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.002 local terms energy: -144.275420 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -545.701726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.701726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.065097 (E_RNA) where: Base-Base interactions energy: -402.999 where: short stacking energy: -150.018 Base-Backbone interact. energy: -0.012 local terms energy: -143.626698 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -492.121618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.121618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.501207 (E_RNA) where: Base-Base interactions energy: -361.700 where: short stacking energy: -130.918 Base-Backbone interact. energy: 0.035 local terms energy: -133.937048 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -610.742210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.742210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.876770 (E_RNA) where: Base-Base interactions energy: -439.583 where: short stacking energy: -170.671 Base-Backbone interact. energy: -0.000 local terms energy: -171.292827 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -605.132300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.132300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.512793 (E_RNA) where: Base-Base interactions energy: -439.342 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.001 local terms energy: -166.170033 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -606.599866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.599866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.791722 (E_RNA) where: Base-Base interactions energy: -442.655 where: short stacking energy: -175.115 Base-Backbone interact. energy: -0.003 local terms energy: -165.152372 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -587.004480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.004480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.302407 (E_RNA) where: Base-Base interactions energy: -426.567 where: short stacking energy: -161.519 Base-Backbone interact. energy: -0.009 local terms energy: -160.859955 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -591.202353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.202353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.454088 (E_RNA) where: Base-Base interactions energy: -444.174 where: short stacking energy: -171.033 Base-Backbone interact. energy: -0.003 local terms energy: -147.276798 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -583.841110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.841110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.139659 (E_RNA) where: Base-Base interactions energy: -426.003 where: short stacking energy: -162.837 Base-Backbone interact. energy: -0.000 local terms energy: -158.136389 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -50.904 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: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -573.160865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.160865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.501070 (E_RNA) where: Base-Base interactions energy: -421.793 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.289 local terms energy: -151.418714 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -48.034 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: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -560.876287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.876287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.046008 (E_RNA) where: Base-Base interactions energy: -418.465 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.005 local terms energy: -142.660262 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -553.017275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.017275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.415780 (E_RNA) where: Base-Base interactions energy: -412.260 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.657 local terms energy: -141.384963 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -501.006821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.006821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.782657 (E_RNA) where: Base-Base interactions energy: -376.305 where: short stacking energy: -133.830 Base-Backbone interact. energy: 2.624 local terms energy: -128.994572 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -615.780242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.780242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.019863 (E_RNA) where: Base-Base interactions energy: -442.376 where: short stacking energy: -170.776 Base-Backbone interact. energy: -0.002 local terms energy: -173.641574 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -52.679 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: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -605.975724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.975724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.159677 (E_RNA) where: Base-Base interactions energy: -441.467 where: short stacking energy: -170.462 Base-Backbone interact. energy: -0.000 local terms energy: -164.692495 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -50.687 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: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -596.330289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.330289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.469903 (E_RNA) where: Base-Base interactions energy: -435.220 where: short stacking energy: -171.789 Base-Backbone interact. energy: -0.004 local terms energy: -161.245404 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -596.194020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.194020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.600466 (E_RNA) where: Base-Base interactions energy: -434.791 where: short stacking energy: -172.422 Base-Backbone interact. energy: -0.122 local terms energy: -161.687988 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -583.645706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.645706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.903508 (E_RNA) where: Base-Base interactions energy: -432.391 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.006 local terms energy: -151.506404 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -49.431 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: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -580.773480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.773480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.053560 (E_RNA) where: Base-Base interactions energy: -424.176 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.001 local terms energy: -156.876591 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -50.073 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: 254 Temperature: 1.200000 Total energy: -572.736917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.736917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.992497 (E_RNA) where: Base-Base interactions energy: -427.207 where: short stacking energy: -169.510 Base-Backbone interact. energy: -0.001 local terms energy: -146.154645 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -563.865854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.865854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.048639 (E_RNA) where: Base-Base interactions energy: -423.982 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.010 local terms energy: -140.056906 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -49.698 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: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -558.783380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.783380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.200395 (E_RNA) where: Base-Base interactions energy: -415.778 where: short stacking energy: -162.993 Base-Backbone interact. energy: -0.001 local terms energy: -143.448561 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -499.705042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.705042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.584951 (E_RNA) where: Base-Base interactions energy: -374.984 where: short stacking energy: -138.215 Base-Backbone interact. energy: 2.332 local terms energy: -127.932812 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -613.120117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.120117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.406235 (E_RNA) where: Base-Base interactions energy: -441.555 where: short stacking energy: -170.458 Base-Backbone interact. energy: -0.001 local terms energy: -171.851144 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -611.522285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.522285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.937370 (E_RNA) where: Base-Base interactions energy: -442.445 where: short stacking energy: -177.127 Base-Backbone interact. energy: -0.001 local terms energy: -169.491652 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -52.464 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -600.446386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.446386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.650505 (E_RNA) where: Base-Base interactions energy: -438.188 where: short stacking energy: -172.901 Base-Backbone interact. energy: -0.043 local terms energy: -162.419708 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -51.022 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: 255 Temperature: 1.050000 Total energy: -585.988408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.988408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.166843 (E_RNA) where: Base-Base interactions energy: -431.996 where: short stacking energy: -168.066 Base-Backbone interact. energy: -0.280 local terms energy: -153.891165 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -598.572754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.572754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.852014 (E_RNA) where: Base-Base interactions energy: -441.140 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.001 local terms energy: -157.710918 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -578.371734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.371734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.573788 (E_RNA) where: Base-Base interactions energy: -427.012 where: short stacking energy: -164.530 Base-Backbone interact. energy: 0.624 local terms energy: -152.185962 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -570.221123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.221123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.441356 (E_RNA) where: Base-Base interactions energy: -426.001 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.001 local terms energy: -144.439778 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -49.844 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: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -562.066627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.066627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.629060 (E_RNA) where: Base-Base interactions energy: -415.161 where: short stacking energy: -164.829 Base-Backbone interact. energy: -0.000 local terms energy: -147.976972 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.562 (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: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -557.654079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.654079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.122878 (E_RNA) where: Base-Base interactions energy: -413.751 where: short stacking energy: -157.099 Base-Backbone interact. energy: -0.002 local terms energy: -144.368972 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -47.941 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: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -514.626750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.626750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.031960 (E_RNA) where: Base-Base interactions energy: -379.579 where: short stacking energy: -132.988 Base-Backbone interact. energy: 4.272 local terms energy: -139.724850 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -38.853 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: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -610.722589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.722589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.125007 (E_RNA) where: Base-Base interactions energy: -449.177 where: short stacking energy: -176.317 Base-Backbone interact. energy: -0.000 local terms energy: -161.947356 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -602.149381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.149381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.349328 (E_RNA) where: Base-Base interactions energy: -435.278 where: short stacking energy: -165.428 Base-Backbone interact. energy: -0.001 local terms energy: -167.069931 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -51.120 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: 256 Temperature: 1.000000 Total energy: -586.903564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.903564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.198567 (E_RNA) where: Base-Base interactions energy: -438.650 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.004 local terms energy: -148.544393 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -47.793 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: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -591.347406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.347406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.712295 (E_RNA) where: Base-Base interactions energy: -432.340 where: short stacking energy: -168.637 Base-Backbone interact. energy: -0.000 local terms energy: -159.371349 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -580.083073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.083073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.859204 (E_RNA) where: Base-Base interactions energy: -426.357 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.004 local terms energy: -154.497351 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -581.271597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.271597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.808746 (E_RNA) where: Base-Base interactions energy: -427.085 where: short stacking energy: -165.696 Base-Backbone interact. energy: -0.001 local terms energy: -154.723015 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -49.781 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: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -572.605754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.605754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.953454 (E_RNA) where: Base-Base interactions energy: -421.149 where: short stacking energy: -164.460 Base-Backbone interact. energy: -0.284 local terms energy: -151.520666 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -565.920185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.920185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.800219 (E_RNA) where: Base-Base interactions energy: -413.506 where: short stacking energy: -159.202 Base-Backbone interact. energy: -0.000 local terms energy: -153.294128 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -551.487156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.487156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.101909 (E_RNA) where: Base-Base interactions energy: -395.955 where: short stacking energy: -151.925 Base-Backbone interact. energy: -0.009 local terms energy: -156.137563 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -500.554250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.554250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.273778 (E_RNA) where: Base-Base interactions energy: -371.180 where: short stacking energy: -138.252 Base-Backbone interact. energy: 2.530 local terms energy: -132.623771 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -614.363512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.363512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.437777 (E_RNA) where: Base-Base interactions energy: -448.794 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.042 local terms energy: -165.601152 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -49.043 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: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -594.298347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.298347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.475085 (E_RNA) where: Base-Base interactions energy: -439.517 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.001 local terms energy: -154.956493 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -50.247 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: 257 Temperature: 1.000000 Total energy: -599.881524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.881524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.210506 (E_RNA) where: Base-Base interactions energy: -430.811 where: short stacking energy: -167.913 Base-Backbone interact. energy: -0.528 local terms energy: -168.871217 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -585.875115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.875115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.100121 (E_RNA) where: Base-Base interactions energy: -436.423 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.001 local terms energy: -149.943442 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -581.163668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.163668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.643908 (E_RNA) where: Base-Base interactions energy: -431.391 where: short stacking energy: -170.737 Base-Backbone interact. energy: -0.010 local terms energy: -150.243135 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -47.035 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: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -578.823079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.823079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.552463 (E_RNA) where: Base-Base interactions energy: -424.457 where: short stacking energy: -161.716 Base-Backbone interact. energy: -0.002 local terms energy: -155.093237 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -49.024 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: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -570.950517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.950517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.090930 (E_RNA) where: Base-Base interactions energy: -417.983 where: short stacking energy: -157.119 Base-Backbone interact. energy: -0.001 local terms energy: -153.107066 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -566.741874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.741874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.984712 (E_RNA) where: Base-Base interactions energy: -426.309 where: short stacking energy: -158.562 Base-Backbone interact. energy: -0.042 local terms energy: -140.633115 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -48.366 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: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -542.791542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.791542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.173465 (E_RNA) where: Base-Base interactions energy: -411.152 where: short stacking energy: -152.942 Base-Backbone interact. energy: -0.011 local terms energy: -132.010209 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -45.037 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: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -494.532603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.532603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.317123 (E_RNA) where: Base-Base interactions energy: -365.500 where: short stacking energy: -136.254 Base-Backbone interact. energy: -1.129 local terms energy: -131.067187 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -602.378401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.378401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.447225 (E_RNA) where: Base-Base interactions energy: -444.339 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.001 local terms energy: -158.107000 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -602.420747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.420747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.841026 (E_RNA) where: Base-Base interactions energy: -438.342 where: short stacking energy: -171.047 Base-Backbone interact. energy: -0.075 local terms energy: -164.423836 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -595.398100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.398100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.595749 (E_RNA) where: Base-Base interactions energy: -440.675 where: short stacking energy: -169.132 Base-Backbone interact. energy: -0.004 local terms energy: -154.916374 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -599.712847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.712847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.938995 (E_RNA) where: Base-Base interactions energy: -440.201 where: short stacking energy: -167.995 Base-Backbone interact. energy: -0.002 local terms energy: -159.735329 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -25.204 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: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -575.493033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.493033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.003062 (E_RNA) where: Base-Base interactions energy: -423.955 where: short stacking energy: -162.443 Base-Backbone interact. energy: -0.000 local terms energy: -152.047361 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -576.630416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.630416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.018501 (E_RNA) where: Base-Base interactions energy: -422.356 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.014 local terms energy: -154.648350 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -585.068945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.068945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.556326 (E_RNA) where: Base-Base interactions energy: -424.784 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.024 local terms energy: -160.747782 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -555.465354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.465354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.604463 (E_RNA) where: Base-Base interactions energy: -420.246 where: short stacking energy: -158.471 Base-Backbone interact. energy: -0.001 local terms energy: -135.646704 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -548.381378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.381378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.650771 (E_RNA) where: Base-Base interactions energy: -412.959 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.322 local terms energy: -136.089085 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -483.831640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.831640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.871044 (E_RNA) where: Base-Base interactions energy: -361.496 where: short stacking energy: -129.672 Base-Backbone interact. energy: 0.628 local terms energy: -124.297096 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -600.605000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.605000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.873766 (E_RNA) where: Base-Base interactions energy: -442.743 where: short stacking energy: -171.312 Base-Backbone interact. energy: -0.157 local terms energy: -157.973240 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -49.456 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: 259 Temperature: 0.950000 Total energy: -604.226905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.226905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.247525 (E_RNA) where: Base-Base interactions energy: -445.749 where: short stacking energy: -174.850 Base-Backbone interact. energy: -0.001 local terms energy: -158.497685 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -599.042279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.042279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.186511 (E_RNA) where: Base-Base interactions energy: -444.947 where: short stacking energy: -173.196 Base-Backbone interact. energy: -0.122 local terms energy: -154.117202 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -586.493067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.493067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.760595 (E_RNA) where: Base-Base interactions energy: -440.155 where: short stacking energy: -168.788 Base-Backbone interact. energy: -0.001 local terms energy: -146.604255 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -581.142149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.142149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.325319 (E_RNA) where: Base-Base interactions energy: -432.723 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.000 local terms energy: -148.602285 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -570.975765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.975765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.504698 (E_RNA) where: Base-Base interactions energy: -417.825 where: short stacking energy: -158.943 Base-Backbone interact. energy: -0.001 local terms energy: -153.678540 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -576.114468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.114468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.902747 (E_RNA) where: Base-Base interactions energy: -424.267 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.001 local terms energy: -152.730957 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -564.265816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.265816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.616964 (E_RNA) where: Base-Base interactions energy: -430.241 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.045 local terms energy: -135.772550 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.441 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -539.053275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.053275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.513272 (E_RNA) where: Base-Base interactions energy: -403.117 where: short stacking energy: -147.912 Base-Backbone interact. energy: -0.087 local terms energy: -137.383193 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -479.731661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.731661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.785037 (E_RNA) where: Base-Base interactions energy: -361.097 where: short stacking energy: -136.674 Base-Backbone interact. energy: -0.172 local terms energy: -121.515934 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -612.035733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.035733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.262160 (E_RNA) where: Base-Base interactions energy: -446.254 where: short stacking energy: -174.327 Base-Backbone interact. energy: -0.010 local terms energy: -165.997861 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -50.576 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: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -598.998883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.998883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.417776 (E_RNA) where: Base-Base interactions energy: -438.543 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.001 local terms energy: -160.873343 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -47.284 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: 260 Temperature: 1.000000 Total energy: -588.872461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.872461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.297091 (E_RNA) where: Base-Base interactions energy: -435.480 where: short stacking energy: -171.436 Base-Backbone interact. energy: -0.046 local terms energy: -153.771647 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -592.466721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.466721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.768619 (E_RNA) where: Base-Base interactions energy: -434.725 where: short stacking energy: -167.140 Base-Backbone interact. energy: -0.289 local terms energy: -157.754899 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -47.668 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: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -565.609545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.609545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.160613 (E_RNA) where: Base-Base interactions energy: -419.023 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.289 local terms energy: -146.848947 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -573.626908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.626908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.774404 (E_RNA) where: Base-Base interactions energy: -417.676 where: short stacking energy: -158.252 Base-Backbone interact. energy: -0.211 local terms energy: -155.887599 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -565.986376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.986376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.267754 (E_RNA) where: Base-Base interactions energy: -412.761 where: short stacking energy: -162.565 Base-Backbone interact. energy: -0.027 local terms energy: -153.480176 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -560.657561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.657561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.876981 (E_RNA) where: Base-Base interactions energy: -422.143 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.007 local terms energy: -138.727656 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -47.991 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: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -531.915274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.915274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.574949 (E_RNA) where: Base-Base interactions energy: -396.211 where: short stacking energy: -146.800 Base-Backbone interact. energy: -0.009 local terms energy: -137.153818 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -474.723135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.723135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.345141 (E_RNA) where: Base-Base interactions energy: -365.363 where: short stacking energy: -142.257 Base-Backbone interact. energy: 0.209 local terms energy: -115.191208 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -610.533811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.533811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.554959 (E_RNA) where: Base-Base interactions energy: -445.869 where: short stacking energy: -173.756 Base-Backbone interact. energy: -0.001 local terms energy: -164.685642 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -50.709 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: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -599.217479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.217479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.472090 (E_RNA) where: Base-Base interactions energy: -436.413 where: short stacking energy: -170.613 Base-Backbone interact. energy: -0.002 local terms energy: -163.056659 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -48.787 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: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -599.155901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.155901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.519834 (E_RNA) where: Base-Base interactions energy: -442.525 where: short stacking energy: -170.946 Base-Backbone interact. energy: -0.001 local terms energy: -156.993592 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -48.768 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: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -588.820127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.820127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.018130 (E_RNA) where: Base-Base interactions energy: -425.510 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.003 local terms energy: -163.505259 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -590.883341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.883341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.377078 (E_RNA) where: Base-Base interactions energy: -434.256 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.001 local terms energy: -157.119706 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -584.090939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.090939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.501339 (E_RNA) where: Base-Base interactions energy: -432.661 where: short stacking energy: -172.060 Base-Backbone interact. energy: -0.003 local terms energy: -152.213218 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -569.443249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.443249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.732991 (E_RNA) where: Base-Base interactions energy: -417.355 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.003 local terms energy: -152.375106 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -50.837 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: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -560.523593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.523593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.058950 (E_RNA) where: Base-Base interactions energy: -420.964 where: short stacking energy: -163.666 Base-Backbone interact. energy: 0.145 local terms energy: -140.239399 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -48.684 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: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -529.568858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.568858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.270504 (E_RNA) where: Base-Base interactions energy: -404.074 where: short stacking energy: -149.958 Base-Backbone interact. energy: -0.154 local terms energy: -126.043133 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -475.376983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.376983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.540508 (E_RNA) where: Base-Base interactions energy: -364.243 where: short stacking energy: -141.158 Base-Backbone interact. energy: -0.678 local terms energy: -114.951490 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -605.677388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.677388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.868442 (E_RNA) where: Base-Base interactions energy: -442.343 where: short stacking energy: -172.073 Base-Backbone interact. energy: -0.001 local terms energy: -163.524834 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -596.503264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.503264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.702737 (E_RNA) where: Base-Base interactions energy: -432.901 where: short stacking energy: -165.530 Base-Backbone interact. energy: -0.012 local terms energy: -163.790362 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -48.123 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: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -594.305976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.305976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.350707 (E_RNA) where: Base-Base interactions energy: -434.927 where: short stacking energy: -171.546 Base-Backbone interact. energy: -0.002 local terms energy: -159.421946 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -585.328495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.328495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.841022 (E_RNA) where: Base-Base interactions energy: -435.205 where: short stacking energy: -169.639 Base-Backbone interact. energy: -0.004 local terms energy: -150.631505 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -50.938 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: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -591.825309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.825309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.193422 (E_RNA) where: Base-Base interactions energy: -428.351 where: short stacking energy: -162.546 Base-Backbone interact. energy: -0.001 local terms energy: -164.088219 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -582.662712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.662712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.123977 (E_RNA) where: Base-Base interactions energy: -423.795 where: short stacking energy: -163.338 Base-Backbone interact. energy: -0.002 local terms energy: -159.326342 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -49.934 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: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -563.292167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.292167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.449404 (E_RNA) where: Base-Base interactions energy: -411.325 where: short stacking energy: -159.145 Base-Backbone interact. energy: -0.241 local terms energy: -151.883573 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -570.007070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.007070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.543902 (E_RNA) where: Base-Base interactions energy: -424.312 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.001 local terms energy: -146.231097 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -49.680 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: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -542.150450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.150450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.647470 (E_RNA) where: Base-Base interactions energy: -401.836 where: short stacking energy: -153.858 Base-Backbone interact. energy: -0.364 local terms energy: -140.446581 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -46.613 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: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -457.767047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.767047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.042617 (E_RNA) where: Base-Base interactions energy: -328.982 where: short stacking energy: -124.120 Base-Backbone interact. energy: 0.380 local terms energy: -134.440809 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 5.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -608.759218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.759218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.845045 (E_RNA) where: Base-Base interactions energy: -454.595 where: short stacking energy: -176.400 Base-Backbone interact. energy: -0.001 local terms energy: -154.249075 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -50.045 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: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -603.949213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.949213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.163964 (E_RNA) where: Base-Base interactions energy: -442.518 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.001 local terms energy: -161.645434 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -591.791389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.791389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.034451 (E_RNA) where: Base-Base interactions energy: -432.936 where: short stacking energy: -161.974 Base-Backbone interact. energy: -0.043 local terms energy: -159.055350 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -49.446 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: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -585.912263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.912263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.058690 (E_RNA) where: Base-Base interactions energy: -432.844 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.001 local terms energy: -153.431319 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -585.828898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.828898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.227867 (E_RNA) where: Base-Base interactions energy: -435.737 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.003 local terms energy: -150.487292 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -564.372143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.372143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.467224 (E_RNA) where: Base-Base interactions energy: -418.031 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.126 local terms energy: -146.310223 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -48.619 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: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -570.444250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.444250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.739076 (E_RNA) where: Base-Base interactions energy: -415.129 where: short stacking energy: -158.565 Base-Backbone interact. energy: -0.041 local terms energy: -157.639196 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -566.264674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.264674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.779414 (E_RNA) where: Base-Base interactions energy: -421.599 where: short stacking energy: -160.374 Base-Backbone interact. energy: -0.011 local terms energy: -145.169935 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -524.323191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.323191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.637645 (E_RNA) where: Base-Base interactions energy: -396.374 where: short stacking energy: -151.415 Base-Backbone interact. energy: -0.078 local terms energy: -128.185627 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -46.710 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: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -457.228074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.228074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.405879 (E_RNA) where: Base-Base interactions energy: -347.036 where: short stacking energy: -129.385 Base-Backbone interact. energy: -1.362 local terms energy: -113.008131 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -610.465593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.465593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.599023 (E_RNA) where: Base-Base interactions energy: -442.183 where: short stacking energy: -169.987 Base-Backbone interact. energy: -0.001 local terms energy: -168.414892 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -613.443422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.443422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.568498 (E_RNA) where: Base-Base interactions energy: -443.020 where: short stacking energy: -174.227 Base-Backbone interact. energy: -0.001 local terms energy: -170.547153 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -47.332 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: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -598.711674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.711674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.948508 (E_RNA) where: Base-Base interactions energy: -433.512 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.004 local terms energy: -166.865374 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -588.596628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.596628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.941677 (E_RNA) where: Base-Base interactions energy: -432.330 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.023 local terms energy: -156.589213 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -575.760595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.760595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.161680 (E_RNA) where: Base-Base interactions energy: -426.080 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.135 local terms energy: -149.950609 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -573.994183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.994183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.346833 (E_RNA) where: Base-Base interactions energy: -423.423 where: short stacking energy: -155.971 Base-Backbone interact. energy: -0.002 local terms energy: -150.921526 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -568.930416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.930416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.196654 (E_RNA) where: Base-Base interactions energy: -424.132 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.002 local terms energy: -145.062915 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -51.037 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: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -554.743491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.743491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.255165 (E_RNA) where: Base-Base interactions energy: -408.709 where: short stacking energy: -157.744 Base-Backbone interact. energy: -0.001 local terms energy: -146.546092 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -529.481503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.481503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.567682 (E_RNA) where: Base-Base interactions energy: -406.786 where: short stacking energy: -152.351 Base-Backbone interact. energy: 0.335 local terms energy: -123.117303 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -44.674 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: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -458.045638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.045638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.332413 (E_RNA) where: Base-Base interactions energy: -339.468 where: short stacking energy: -124.098 Base-Backbone interact. energy: 1.206 local terms energy: -126.070604 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -612.189970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.189970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.387280 (E_RNA) where: Base-Base interactions energy: -443.724 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.041 local terms energy: -168.621869 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -51.112 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: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -592.871255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.871255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.371942 (E_RNA) where: Base-Base interactions energy: -434.780 where: short stacking energy: -170.294 Base-Backbone interact. energy: -0.001 local terms energy: -158.590490 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -52.660 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -590.073193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.073193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.531121 (E_RNA) where: Base-Base interactions energy: -431.504 where: short stacking energy: -168.315 Base-Backbone interact. energy: -0.042 local terms energy: -158.985400 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -577.142934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.142934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.555140 (E_RNA) where: Base-Base interactions energy: -418.127 where: short stacking energy: -164.250 Base-Backbone interact. energy: -0.050 local terms energy: -159.377917 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -49.603 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: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -571.396459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.396459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.855117 (E_RNA) where: Base-Base interactions energy: -428.605 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.014 local terms energy: -143.235440 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -579.487411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.487411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.675823 (E_RNA) where: Base-Base interactions energy: -433.195 where: short stacking energy: -168.515 Base-Backbone interact. energy: -0.011 local terms energy: -146.470172 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -580.332642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.332642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.549193 (E_RNA) where: Base-Base interactions energy: -428.611 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.000 local terms energy: -155.238088 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -541.579389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.579389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.940287 (E_RNA) where: Base-Base interactions energy: -411.605 where: short stacking energy: -154.589 Base-Backbone interact. energy: -0.004 local terms energy: -130.331469 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -47.082 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: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -547.253479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.253479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.482312 (E_RNA) where: Base-Base interactions energy: -408.435 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.003 local terms energy: -139.044376 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -47.787 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: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -448.700329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.700329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.801981 (E_RNA) where: Base-Base interactions energy: -321.944 where: short stacking energy: -119.121 Base-Backbone interact. energy: 0.085 local terms energy: -136.942602 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: 10.102 (S_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: 266 Temperature: 0.900000 Total energy: -604.249235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.249235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.426258 (E_RNA) where: Base-Base interactions energy: -439.143 where: short stacking energy: -171.032 Base-Backbone interact. energy: -0.002 local terms energy: -165.281801 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -46.603 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: 266 Temperature: 0.950000 Total energy: -597.396272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.396272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.502738 (E_RNA) where: Base-Base interactions energy: -440.684 where: short stacking energy: -170.000 Base-Backbone interact. energy: 0.079 local terms energy: -156.897723 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -587.453671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.453671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.560070 (E_RNA) where: Base-Base interactions energy: -428.238 where: short stacking energy: -161.723 Base-Backbone interact. energy: -0.002 local terms energy: -161.099619 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.780 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -591.898633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.898633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.285759 (E_RNA) where: Base-Base interactions energy: -433.175 where: short stacking energy: -172.785 Base-Backbone interact. energy: -0.015 local terms energy: -159.096151 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -584.600995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.600995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.921626 (E_RNA) where: Base-Base interactions energy: -433.794 where: short stacking energy: -171.058 Base-Backbone interact. energy: -0.016 local terms energy: -151.111714 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -567.742592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.742592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.260112 (E_RNA) where: Base-Base interactions energy: -427.863 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.039 local terms energy: -140.357984 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -49.277 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: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -546.841247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.841247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.142104 (E_RNA) where: Base-Base interactions energy: -408.847 where: short stacking energy: -145.736 Base-Backbone interact. energy: -0.079 local terms energy: -138.216352 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -561.056260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.056260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.968881 (E_RNA) where: Base-Base interactions energy: -413.591 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.001 local terms energy: -156.971220 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.594 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -549.759787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.759787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.245471 (E_RNA) where: Base-Base interactions energy: -410.094 where: short stacking energy: -158.194 Base-Backbone interact. energy: -0.167 local terms energy: -139.984261 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -46.414 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: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -439.426284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.426284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.660009 (E_RNA) where: Base-Base interactions energy: -335.854 where: short stacking energy: -128.568 Base-Backbone interact. energy: 0.930 local terms energy: -111.299044 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -32.893 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.563 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -608.811753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.811753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.966326 (E_RNA) where: Base-Base interactions energy: -450.281 where: short stacking energy: -173.953 Base-Backbone interact. energy: -0.001 local terms energy: -158.684350 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -602.545479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.545479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.645099 (E_RNA) where: Base-Base interactions energy: -435.509 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.008 local terms energy: -167.441503 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -602.388474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.388474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.621831 (E_RNA) where: Base-Base interactions energy: -441.273 where: short stacking energy: -172.128 Base-Backbone interact. energy: -0.001 local terms energy: -161.348360 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -50.309 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: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -587.822829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.822829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.100109 (E_RNA) where: Base-Base interactions energy: -418.941 where: short stacking energy: -163.147 Base-Backbone interact. energy: -0.000 local terms energy: -170.422488 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -573.657276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.657276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.691740 (E_RNA) where: Base-Base interactions energy: -427.957 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.164 local terms energy: -145.570829 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -48.316 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: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -584.045103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.045103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.159138 (E_RNA) where: Base-Base interactions energy: -428.376 where: short stacking energy: -158.063 Base-Backbone interact. energy: -0.019 local terms energy: -155.764181 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -49.649 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: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -549.754181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.754181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.024864 (E_RNA) where: Base-Base interactions energy: -405.727 where: short stacking energy: -150.276 Base-Backbone interact. energy: -0.774 local terms energy: -143.939106 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 0.271 (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: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -544.070401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.070401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.176736 (E_RNA) where: Base-Base interactions energy: -415.705 where: short stacking energy: -154.854 Base-Backbone interact. energy: -0.005 local terms energy: -131.489383 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -555.949621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.949621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.614695 (E_RNA) where: Base-Base interactions energy: -409.252 where: short stacking energy: -158.350 Base-Backbone interact. energy: -0.005 local terms energy: -147.358050 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -442.149210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.149210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.372743 (E_RNA) where: Base-Base interactions energy: -335.657 where: short stacking energy: -132.501 Base-Backbone interact. energy: 0.288 local terms energy: -118.021006 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 9.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -612.510804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.510804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.575385 (E_RNA) where: Base-Base interactions energy: -451.746 where: short stacking energy: -173.783 Base-Backbone interact. energy: -0.000 local terms energy: -160.829476 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -595.386614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.386614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.632341 (E_RNA) where: Base-Base interactions energy: -433.405 where: short stacking energy: -167.546 Base-Backbone interact. energy: -0.011 local terms energy: -162.422502 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -599.833573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.833573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.095325 (E_RNA) where: Base-Base interactions energy: -436.520 where: short stacking energy: -174.286 Base-Backbone interact. energy: -0.000 local terms energy: -163.574999 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -581.452760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.452760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.695188 (E_RNA) where: Base-Base interactions energy: -433.808 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.001 local terms energy: -147.886153 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -582.240884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.240884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.457023 (E_RNA) where: Base-Base interactions energy: -428.188 where: short stacking energy: -164.600 Base-Backbone interact. energy: -0.002 local terms energy: -154.266876 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -563.401934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.401934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.183707 (E_RNA) where: Base-Base interactions energy: -414.020 where: short stacking energy: -152.307 Base-Backbone interact. energy: -0.002 local terms energy: -150.161587 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -569.371945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.371945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.153573 (E_RNA) where: Base-Base interactions energy: -414.332 where: short stacking energy: -156.705 Base-Backbone interact. energy: -0.001 local terms energy: -155.820427 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -538.431856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.431856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.878314 (E_RNA) where: Base-Base interactions energy: -403.203 where: short stacking energy: -155.681 Base-Backbone interact. energy: -0.199 local terms energy: -135.476159 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -44.374 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: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -568.512236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.512236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.816106 (E_RNA) where: Base-Base interactions energy: -430.406 where: short stacking energy: -167.140 Base-Backbone interact. energy: -0.240 local terms energy: -138.170489 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -48.095 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: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -433.373637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.373637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.089386 (E_RNA) where: Base-Base interactions energy: -335.284 where: short stacking energy: -130.312 Base-Backbone interact. energy: -0.432 local terms energy: -106.373736 where: bonds (distance) C4'-P energy: -10.925 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -29.160 Dist. restrs. and SS energy: 8.716 (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: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -605.842021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.842021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.205559 (E_RNA) where: Base-Base interactions energy: -443.687 where: short stacking energy: -171.666 Base-Backbone interact. energy: -0.000 local terms energy: -162.518608 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -611.648677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.648677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.876898 (E_RNA) where: Base-Base interactions energy: -436.482 where: short stacking energy: -171.498 Base-Backbone interact. energy: -0.002 local terms energy: -175.392899 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -52.628 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: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -596.460478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.460478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.724050 (E_RNA) where: Base-Base interactions energy: -435.797 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.009 local terms energy: -160.918344 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -590.750223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.750223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.164659 (E_RNA) where: Base-Base interactions energy: -432.352 where: short stacking energy: -171.281 Base-Backbone interact. energy: -0.000 local terms energy: -158.812800 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -49.393 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: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -579.094434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.094434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.275064 (E_RNA) where: Base-Base interactions energy: -424.837 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.280 local terms energy: -155.039818 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -577.916380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.916380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.234520 (E_RNA) where: Base-Base interactions energy: -428.225 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.014 local terms energy: -149.995241 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -559.740946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.740946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.020980 (E_RNA) where: Base-Base interactions energy: -417.699 where: short stacking energy: -154.619 Base-Backbone interact. energy: -0.140 local terms energy: -142.181548 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -566.855807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.855807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.251105 (E_RNA) where: Base-Base interactions energy: -427.506 where: short stacking energy: -169.917 Base-Backbone interact. energy: -0.002 local terms energy: -139.743248 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -543.908620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.908620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.585450 (E_RNA) where: Base-Base interactions energy: -397.087 where: short stacking energy: -151.243 Base-Backbone interact. energy: -0.931 local terms energy: -146.566755 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -45.121 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: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -433.543159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.543159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.756237 (E_RNA) where: Base-Base interactions energy: -314.116 where: short stacking energy: -121.353 Base-Backbone interact. energy: -0.573 local terms energy: -128.383133 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 9.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -607.786110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.786110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.876713 (E_RNA) where: Base-Base interactions energy: -438.090 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.001 local terms energy: -169.785330 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -607.614025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.614025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.260100 (E_RNA) where: Base-Base interactions energy: -442.607 where: short stacking energy: -173.109 Base-Backbone interact. energy: -0.412 local terms energy: -165.241562 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -48.515 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: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -606.637612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.637612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.681447 (E_RNA) where: Base-Base interactions energy: -444.048 where: short stacking energy: -171.882 Base-Backbone interact. energy: -0.001 local terms energy: -162.633199 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -601.064296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.064296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.519167 (E_RNA) where: Base-Base interactions energy: -437.423 where: short stacking energy: -172.775 Base-Backbone interact. energy: -0.001 local terms energy: -164.094751 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -52.452 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: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -577.691973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.691973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.920175 (E_RNA) where: Base-Base interactions energy: -424.834 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.044 local terms energy: -153.308631 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -583.825494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.825494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.143015 (E_RNA) where: Base-Base interactions energy: -432.394 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.001 local terms energy: -152.843245 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -557.767069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.767069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.169719 (E_RNA) where: Base-Base interactions energy: -415.298 where: short stacking energy: -158.965 Base-Backbone interact. energy: -0.009 local terms energy: -142.862334 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -572.857154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.857154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.251230 (E_RNA) where: Base-Base interactions energy: -424.737 where: short stacking energy: -160.945 Base-Backbone interact. energy: 2.000 local terms energy: -150.513864 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -46.891 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: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -539.281070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.281070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.664547 (E_RNA) where: Base-Base interactions energy: -406.928 where: short stacking energy: -153.176 Base-Backbone interact. energy: -0.851 local terms energy: -131.885643 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -454.685401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.685401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.431626 (E_RNA) where: Base-Base interactions energy: -346.390 where: short stacking energy: -132.565 Base-Backbone interact. energy: 1.114 local terms energy: -113.156104 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -605.285870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.285870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.368862 (E_RNA) where: Base-Base interactions energy: -445.102 where: short stacking energy: -173.499 Base-Backbone interact. energy: -0.575 local terms energy: -159.691533 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -604.024637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.024637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.106209 (E_RNA) where: Base-Base interactions energy: -445.643 where: short stacking energy: -173.451 Base-Backbone interact. energy: -0.001 local terms energy: -158.462158 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -50.720 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: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -603.717463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.717463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.747778 (E_RNA) where: Base-Base interactions energy: -441.826 where: short stacking energy: -173.007 Base-Backbone interact. energy: -0.001 local terms energy: -161.920560 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -49.295 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: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -575.759450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.759450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.159556 (E_RNA) where: Base-Base interactions energy: -424.705 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.005 local terms energy: -153.755856 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.306 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -578.571314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.571314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.158158 (E_RNA) where: Base-Base interactions energy: -431.580 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.005 local terms energy: -147.572535 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -570.661495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.661495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.027714 (E_RNA) where: Base-Base interactions energy: -427.819 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.001 local terms energy: -143.208380 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -48.282 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: 271 Temperature: 1.200000 Total energy: -561.392720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.392720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.524506 (E_RNA) where: Base-Base interactions energy: -419.902 where: short stacking energy: -160.928 Base-Backbone interact. energy: -0.006 local terms energy: -142.203355 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -563.768670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.768670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.545846 (E_RNA) where: Base-Base interactions energy: -409.028 where: short stacking energy: -157.265 Base-Backbone interact. energy: 0.434 local terms energy: -155.951132 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -52.257 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: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -526.171243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.171243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.846720 (E_RNA) where: Base-Base interactions energy: -384.147 where: short stacking energy: -143.801 Base-Backbone interact. energy: -0.389 local terms energy: -142.311322 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -471.977092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.977092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.236241 (E_RNA) where: Base-Base interactions energy: -347.639 where: short stacking energy: -125.649 Base-Backbone interact. energy: 2.052 local terms energy: -127.649117 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -613.280901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.280901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.450400 (E_RNA) where: Base-Base interactions energy: -443.069 where: short stacking energy: -173.658 Base-Backbone interact. energy: -0.001 local terms energy: -170.380928 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -52.950 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: 272 Temperature: 0.950000 Total energy: -602.268582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.268582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.491654 (E_RNA) where: Base-Base interactions energy: -438.523 where: short stacking energy: -169.562 Base-Backbone interact. energy: -0.000 local terms energy: -164.027573 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -593.988590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.988590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.166445 (E_RNA) where: Base-Base interactions energy: -428.302 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.003 local terms energy: -166.082332 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -586.321500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.321500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.879261 (E_RNA) where: Base-Base interactions energy: -423.172 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.000 local terms energy: -163.707051 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -581.030777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.030777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.144346 (E_RNA) where: Base-Base interactions energy: -422.966 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.011 local terms energy: -158.167409 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -49.667 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: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -576.391419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.391419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.964704 (E_RNA) where: Base-Base interactions energy: -423.848 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.008 local terms energy: -153.108498 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -572.404379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.404379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.616927 (E_RNA) where: Base-Base interactions energy: -412.241 where: short stacking energy: -161.605 Base-Backbone interact. energy: -0.001 local terms energy: -160.374848 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -50.265 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: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -568.647205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.647205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.841918 (E_RNA) where: Base-Base interactions energy: -422.918 where: short stacking energy: -161.067 Base-Backbone interact. energy: -0.020 local terms energy: -145.903886 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -49.884 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: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -468.538432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.538432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.409378 (E_RNA) where: Base-Base interactions energy: -340.267 where: short stacking energy: -119.943 Base-Backbone interact. energy: 0.438 local terms energy: -129.581081 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -523.497374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.497374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.144907 (E_RNA) where: Base-Base interactions energy: -390.242 where: short stacking energy: -142.140 Base-Backbone interact. energy: -0.048 local terms energy: -133.854433 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -43.491 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: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -612.813824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.813824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.956526 (E_RNA) where: Base-Base interactions energy: -440.175 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.001 local terms energy: -172.780227 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -49.715 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: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -608.656996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.656996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.872312 (E_RNA) where: Base-Base interactions energy: -444.297 where: short stacking energy: -172.687 Base-Backbone interact. energy: -0.041 local terms energy: -164.534166 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -51.166 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: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -593.561745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.561745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.713661 (E_RNA) where: Base-Base interactions energy: -437.157 where: short stacking energy: -169.459 Base-Backbone interact. energy: -0.105 local terms energy: -157.244606 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -583.570835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.570835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.940522 (E_RNA) where: Base-Base interactions energy: -427.352 where: short stacking energy: -166.555 Base-Backbone interact. energy: -0.007 local terms energy: -156.581993 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -47.710 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: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -587.497320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.497320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.867551 (E_RNA) where: Base-Base interactions energy: -426.966 where: short stacking energy: -162.911 Base-Backbone interact. energy: -0.000 local terms energy: -160.901636 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -572.443343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.443343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.216859 (E_RNA) where: Base-Base interactions energy: -424.469 where: short stacking energy: -159.893 Base-Backbone interact. energy: -0.002 local terms energy: -148.746311 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -581.106831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.106831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.991692 (E_RNA) where: Base-Base interactions energy: -420.877 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.002 local terms energy: -161.112396 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -50.221 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: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -569.369668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.369668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.526816 (E_RNA) where: Base-Base interactions energy: -425.656 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.001 local terms energy: -143.870027 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -49.205 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: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -474.014501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.014501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.461909 (E_RNA) where: Base-Base interactions energy: -359.932 where: short stacking energy: -134.167 Base-Backbone interact. energy: 2.283 local terms energy: -117.812846 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -502.350147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.350147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.177960 (E_RNA) where: Base-Base interactions energy: -369.827 where: short stacking energy: -145.842 Base-Backbone interact. energy: 0.678 local terms energy: -134.028560 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -46.459 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: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -613.491120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.491120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.753163 (E_RNA) where: Base-Base interactions energy: -438.420 where: short stacking energy: -172.235 Base-Backbone interact. energy: -0.579 local terms energy: -174.753285 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -52.495 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -600.752277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.752277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.072439 (E_RNA) where: Base-Base interactions energy: -437.993 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.001 local terms energy: -163.078476 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -600.781100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.781100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.786479 (E_RNA) where: Base-Base interactions energy: -438.105 where: short stacking energy: -172.474 Base-Backbone interact. energy: -0.000 local terms energy: -162.911575 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -581.755276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.755276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.953379 (E_RNA) where: Base-Base interactions energy: -431.414 where: short stacking energy: -164.670 Base-Backbone interact. energy: -0.001 local terms energy: -150.538959 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -589.972914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.972914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.248695 (E_RNA) where: Base-Base interactions energy: -430.420 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.001 local terms energy: -159.828571 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -577.493762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.493762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.657398 (E_RNA) where: Base-Base interactions energy: -440.605 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.042 local terms energy: -137.480820 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -570.035702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.035702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.395408 (E_RNA) where: Base-Base interactions energy: -422.983 where: short stacking energy: -164.396 Base-Backbone interact. energy: -0.303 local terms energy: -147.110010 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -48.003 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: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -563.871469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.871469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.510965 (E_RNA) where: Base-Base interactions energy: -418.486 where: short stacking energy: -158.233 Base-Backbone interact. energy: -0.003 local terms energy: -146.021497 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -50.250 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: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -520.185102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.185102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.733467 (E_RNA) where: Base-Base interactions energy: -393.644 where: short stacking energy: -146.004 Base-Backbone interact. energy: -0.544 local terms energy: -126.546292 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -447.863643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.863643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.235803 (E_RNA) where: Base-Base interactions energy: -344.948 where: short stacking energy: -129.326 Base-Backbone interact. energy: 4.140 local terms energy: -109.427790 where: bonds (distance) C4'-P energy: -9.001 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -606.079277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.079277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.325145 (E_RNA) where: Base-Base interactions energy: -442.326 where: short stacking energy: -172.554 Base-Backbone interact. energy: -0.000 local terms energy: -163.998305 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -50.408 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: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -605.176693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.176693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.766741 (E_RNA) where: Base-Base interactions energy: -441.340 where: short stacking energy: -170.423 Base-Backbone interact. energy: -0.002 local terms energy: -164.425277 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -50.756 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: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -596.608245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.608245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.866304 (E_RNA) where: Base-Base interactions energy: -433.358 where: short stacking energy: -172.568 Base-Backbone interact. energy: -0.001 local terms energy: -163.753638 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -590.140057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.140057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.218376 (E_RNA) where: Base-Base interactions energy: -434.778 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.001 local terms energy: -155.439842 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -49.750 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: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -572.799069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.799069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.038718 (E_RNA) where: Base-Base interactions energy: -431.301 where: short stacking energy: -168.184 Base-Backbone interact. energy: -0.314 local terms energy: -141.423309 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -49.543 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: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -567.756679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.756679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.986019 (E_RNA) where: Base-Base interactions energy: -419.610 where: short stacking energy: -162.036 Base-Backbone interact. energy: -0.002 local terms energy: -148.374826 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -49.164 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: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -554.676486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.676486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.047588 (E_RNA) where: Base-Base interactions energy: -414.827 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.005 local terms energy: -140.215734 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -45.718 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: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -567.904764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.904764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.082336 (E_RNA) where: Base-Base interactions energy: -420.026 where: short stacking energy: -161.753 Base-Backbone interact. energy: -0.083 local terms energy: -148.050945 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -531.047807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.047807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.449819 (E_RNA) where: Base-Base interactions energy: -391.239 where: short stacking energy: -148.538 Base-Backbone interact. energy: -0.369 local terms energy: -139.842388 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -44.798 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: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -473.038255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.038255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.516625 (E_RNA) where: Base-Base interactions energy: -356.169 where: short stacking energy: -140.093 Base-Backbone interact. energy: -0.267 local terms energy: -120.080122 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -607.808908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.808908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.189065 (E_RNA) where: Base-Base interactions energy: -437.378 where: short stacking energy: -172.183 Base-Backbone interact. energy: -0.291 local terms energy: -170.520206 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -51.533 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: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -602.829520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.829520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.023321 (E_RNA) where: Base-Base interactions energy: -443.891 where: short stacking energy: -172.447 Base-Backbone interact. energy: -0.289 local terms energy: -158.842940 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -594.037168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.037168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.121924 (E_RNA) where: Base-Base interactions energy: -434.995 where: short stacking energy: -168.231 Base-Backbone interact. energy: -0.289 local terms energy: -158.837715 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -597.460084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.460084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.646831 (E_RNA) where: Base-Base interactions energy: -430.681 where: short stacking energy: -167.225 Base-Backbone interact. energy: -0.001 local terms energy: -166.965724 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -50.181 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: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -580.644667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.644667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.741153 (E_RNA) where: Base-Base interactions energy: -430.691 where: short stacking energy: -165.916 Base-Backbone interact. energy: -0.002 local terms energy: -150.048031 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -50.268 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: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -580.050522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.050522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.097106 (E_RNA) where: Base-Base interactions energy: -432.159 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.002 local terms energy: -148.036963 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -554.590229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.590229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.256374 (E_RNA) where: Base-Base interactions energy: -413.360 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.006 local terms energy: -141.890480 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -49.092 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: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -573.583431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.583431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.398702 (E_RNA) where: Base-Base interactions energy: -423.308 where: short stacking energy: -167.662 Base-Backbone interact. energy: -0.011 local terms energy: -151.080369 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -533.695408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.695408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.072586 (E_RNA) where: Base-Base interactions energy: -383.670 where: short stacking energy: -146.265 Base-Backbone interact. energy: -0.156 local terms energy: -150.246941 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -42.562 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: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -471.701177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.701177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.359964 (E_RNA) where: Base-Base interactions energy: -361.902 where: short stacking energy: -134.923 Base-Backbone interact. energy: 3.246 local terms energy: -115.703723 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -609.925846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.925846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.186981 (E_RNA) where: Base-Base interactions energy: -444.318 where: short stacking energy: -172.471 Base-Backbone interact. energy: -0.001 local terms energy: -165.868448 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -597.168526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.168526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.439024 (E_RNA) where: Base-Base interactions energy: -435.755 where: short stacking energy: -170.632 Base-Backbone interact. energy: -0.003 local terms energy: -161.680260 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -51.776 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: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -597.345108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.345108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.767696 (E_RNA) where: Base-Base interactions energy: -446.532 where: short stacking energy: -171.684 Base-Backbone interact. energy: -0.000 local terms energy: -151.235453 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -49.815 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: 277 Temperature: 1.050000 Total energy: -589.561984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.561984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.827817 (E_RNA) where: Base-Base interactions energy: -425.446 where: short stacking energy: -159.014 Base-Backbone interact. energy: -0.615 local terms energy: -163.765903 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -582.814601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.814601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.050592 (E_RNA) where: Base-Base interactions energy: -431.228 where: short stacking energy: -171.855 Base-Backbone interact. energy: -0.001 local terms energy: -151.821961 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -50.877 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: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -572.853467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.853467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.100582 (E_RNA) where: Base-Base interactions energy: -422.378 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.136 local terms energy: -150.586154 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -573.760542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.760542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.145235 (E_RNA) where: Base-Base interactions energy: -427.830 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.003 local terms energy: -146.311679 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -570.974209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.974209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.230016 (E_RNA) where: Base-Base interactions energy: -419.074 where: short stacking energy: -161.143 Base-Backbone interact. energy: 0.139 local terms energy: -153.295096 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -541.714285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.714285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.178148 (E_RNA) where: Base-Base interactions energy: -396.280 where: short stacking energy: -147.567 Base-Backbone interact. energy: -0.287 local terms energy: -145.610550 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -44.941 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: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -480.421013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.421013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.863965 (E_RNA) where: Base-Base interactions energy: -351.683 where: short stacking energy: -133.524 Base-Backbone interact. energy: -0.304 local terms energy: -129.876784 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -616.124613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.124613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.345485 (E_RNA) where: Base-Base interactions energy: -443.936 where: short stacking energy: -171.779 Base-Backbone interact. energy: -0.003 local terms energy: -172.407276 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -600.588592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.588592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.882558 (E_RNA) where: Base-Base interactions energy: -435.840 where: short stacking energy: -170.651 Base-Backbone interact. energy: -0.002 local terms energy: -165.039767 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -50.391 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: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -602.126079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.126079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.239061 (E_RNA) where: Base-Base interactions energy: -444.295 where: short stacking energy: -173.073 Base-Backbone interact. energy: -0.001 local terms energy: -157.943446 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -593.020542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.020542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.292959 (E_RNA) where: Base-Base interactions energy: -439.029 where: short stacking energy: -166.660 Base-Backbone interact. energy: -0.020 local terms energy: -154.243967 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -581.923971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.923971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.146621 (E_RNA) where: Base-Base interactions energy: -429.575 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.003 local terms energy: -152.961485 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -567.324744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.324744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.886381 (E_RNA) where: Base-Base interactions energy: -420.658 where: short stacking energy: -159.632 Base-Backbone interact. energy: -0.010 local terms energy: -147.218129 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -47.327 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: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -562.111237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.111237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.283221 (E_RNA) where: Base-Base interactions energy: -424.119 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.988 local terms energy: -137.239274 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -565.714096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.714096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.061591 (E_RNA) where: Base-Base interactions energy: -422.809 where: short stacking energy: -156.470 Base-Backbone interact. energy: -0.296 local terms energy: -142.956716 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -47.001 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: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -542.272806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.272806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.696523 (E_RNA) where: Base-Base interactions energy: -405.007 where: short stacking energy: -151.910 Base-Backbone interact. energy: -0.520 local terms energy: -137.169743 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -45.157 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: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -485.403766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.403766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.849901 (E_RNA) where: Base-Base interactions energy: -372.291 where: short stacking energy: -139.210 Base-Backbone interact. energy: 2.384 local terms energy: -116.943280 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -617.457993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.457993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.658911 (E_RNA) where: Base-Base interactions energy: -440.089 where: short stacking energy: -171.866 Base-Backbone interact. energy: -0.002 local terms energy: -177.568276 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -52.884 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -613.243867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.243867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.273296 (E_RNA) where: Base-Base interactions energy: -448.322 where: short stacking energy: -172.236 Base-Backbone interact. energy: -0.122 local terms energy: -164.829522 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -47.442 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: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -592.779923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.779923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.348599 (E_RNA) where: Base-Base interactions energy: -441.198 where: short stacking energy: -166.859 Base-Backbone interact. energy: -0.001 local terms energy: -152.149575 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -595.231210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.231210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.738409 (E_RNA) where: Base-Base interactions energy: -433.292 where: short stacking energy: -170.915 Base-Backbone interact. energy: -0.003 local terms energy: -162.443999 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -578.630013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.630013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.159144 (E_RNA) where: Base-Base interactions energy: -431.014 where: short stacking energy: -168.922 Base-Backbone interact. energy: -0.004 local terms energy: -148.628484 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -573.656278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.656278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.792398 (E_RNA) where: Base-Base interactions energy: -415.115 where: short stacking energy: -157.547 Base-Backbone interact. energy: -0.166 local terms energy: -158.511551 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -50.352 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: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -557.550454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.550454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.821039 (E_RNA) where: Base-Base interactions energy: -412.268 where: short stacking energy: -155.255 Base-Backbone interact. energy: -0.007 local terms energy: -145.546610 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -558.849501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.849501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.294141 (E_RNA) where: Base-Base interactions energy: -421.362 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.002 local terms energy: -137.930637 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -523.888303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.888303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.353507 (E_RNA) where: Base-Base interactions energy: -393.199 where: short stacking energy: -139.833 Base-Backbone interact. energy: -0.099 local terms energy: -131.054985 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -41.690 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: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -491.240669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.240669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.180118 (E_RNA) where: Base-Base interactions energy: -366.230 where: short stacking energy: -135.339 Base-Backbone interact. energy: -0.309 local terms energy: -126.640421 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 1.939 (S_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: -610.435395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.435395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.523056 (E_RNA) where: Base-Base interactions energy: -447.706 where: short stacking energy: -169.886 Base-Backbone interact. energy: -0.291 local terms energy: -162.525835 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -49.316 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: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -605.588960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.588960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.836165 (E_RNA) where: Base-Base interactions energy: -440.500 where: short stacking energy: -170.510 Base-Backbone interact. energy: -0.002 local terms energy: -165.334275 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -50.264 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: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -608.490344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.490344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.115932 (E_RNA) where: Base-Base interactions energy: -441.842 where: short stacking energy: -174.435 Base-Backbone interact. energy: -0.076 local terms energy: -167.197849 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -587.763840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.763840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.057989 (E_RNA) where: Base-Base interactions energy: -432.858 where: short stacking energy: -168.324 Base-Backbone interact. energy: -0.010 local terms energy: -155.189988 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -578.245703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.245703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.492666 (E_RNA) where: Base-Base interactions energy: -429.279 where: short stacking energy: -164.260 Base-Backbone interact. energy: 0.348 local terms energy: -149.561678 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -584.856130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.856130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.195467 (E_RNA) where: Base-Base interactions energy: -433.145 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.001 local terms energy: -152.276255 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -579.993718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.993718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.144208 (E_RNA) where: Base-Base interactions energy: -438.862 where: short stacking energy: -170.608 Base-Backbone interact. energy: -0.002 local terms energy: -141.280740 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -563.124891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.124891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.245285 (E_RNA) where: Base-Base interactions energy: -410.304 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.028 local terms energy: -152.913953 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -49.481 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: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -531.746097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.746097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.157296 (E_RNA) where: Base-Base interactions energy: -392.053 where: short stacking energy: -149.323 Base-Backbone interact. energy: -0.145 local terms energy: -139.959886 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -42.936 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: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -485.116684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.116684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.407604 (E_RNA) where: Base-Base interactions energy: -356.959 where: short stacking energy: -139.737 Base-Backbone interact. energy: 4.103 local terms energy: -133.550892 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -618.199600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.199600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.430272 (E_RNA) where: Base-Base interactions energy: -452.310 where: short stacking energy: -175.623 Base-Backbone interact. energy: -0.252 local terms energy: -165.868422 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -51.348 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: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -599.993904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.993904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.165900 (E_RNA) where: Base-Base interactions energy: -441.804 where: short stacking energy: -170.658 Base-Backbone interact. energy: -0.001 local terms energy: -158.360839 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -596.628979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.628979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.763095 (E_RNA) where: Base-Base interactions energy: -433.349 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.000 local terms energy: -163.413580 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -49.090 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: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -586.158434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.158434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.379041 (E_RNA) where: Base-Base interactions energy: -428.426 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.002 local terms energy: -157.951584 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -50.718 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: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -584.843940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.843940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.939374 (E_RNA) where: Base-Base interactions energy: -438.412 where: short stacking energy: -170.103 Base-Backbone interact. energy: -0.002 local terms energy: -146.525640 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -584.909735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.909735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.966711 (E_RNA) where: Base-Base interactions energy: -435.722 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.001 local terms energy: -149.244176 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -568.499067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.499067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.942895 (E_RNA) where: Base-Base interactions energy: -412.464 where: short stacking energy: -159.297 Base-Backbone interact. energy: -0.002 local terms energy: -156.476637 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -568.956519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.956519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.012989 (E_RNA) where: Base-Base interactions energy: -417.194 where: short stacking energy: -159.715 Base-Backbone interact. energy: -0.002 local terms energy: -151.817608 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -529.024010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.024010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.867993 (E_RNA) where: Base-Base interactions energy: -397.254 where: short stacking energy: -144.205 Base-Backbone interact. energy: -0.266 local terms energy: -132.348478 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -485.425668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.425668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.622256 (E_RNA) where: Base-Base interactions energy: -363.598 where: short stacking energy: -137.108 Base-Backbone interact. energy: 0.815 local terms energy: -129.839513 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -610.208345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.208345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.471017 (E_RNA) where: Base-Base interactions energy: -440.133 where: short stacking energy: -171.427 Base-Backbone interact. energy: -0.001 local terms energy: -170.337720 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -603.093912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.093912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.497719 (E_RNA) where: Base-Base interactions energy: -433.618 where: short stacking energy: -167.815 Base-Backbone interact. energy: -0.002 local terms energy: -169.877436 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -598.254589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.254589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.591575 (E_RNA) where: Base-Base interactions energy: -442.072 where: short stacking energy: -169.084 Base-Backbone interact. energy: -0.001 local terms energy: -156.581086 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -587.460640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.460640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.568243 (E_RNA) where: Base-Base interactions energy: -431.452 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.000 local terms energy: -156.116261 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -588.784125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.784125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.173686 (E_RNA) where: Base-Base interactions energy: -430.241 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.001 local terms energy: -158.931579 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -574.377996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.377996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.909907 (E_RNA) where: Base-Base interactions energy: -423.069 where: short stacking energy: -167.300 Base-Backbone interact. energy: -0.003 local terms energy: -151.837543 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -569.156730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.156730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.376424 (E_RNA) where: Base-Base interactions energy: -429.331 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.001 local terms energy: -140.044053 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -46.688 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: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -558.711782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.711782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.695494 (E_RNA) where: Base-Base interactions energy: -407.561 where: short stacking energy: -153.113 Base-Backbone interact. energy: -0.003 local terms energy: -152.131612 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -485.783545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.783545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.192339 (E_RNA) where: Base-Base interactions energy: -363.707 where: short stacking energy: -139.124 Base-Backbone interact. energy: 0.692 local terms energy: -128.177529 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -35.266 Dist. restrs. and SS energy: 5.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -519.647211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.647211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.374978 (E_RNA) where: Base-Base interactions energy: -387.099 where: short stacking energy: -141.147 Base-Backbone interact. energy: -0.252 local terms energy: -133.023358 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -611.760550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.760550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.872281 (E_RNA) where: Base-Base interactions energy: -443.311 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.000 local terms energy: -168.560527 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -596.334810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.334810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.392608 (E_RNA) where: Base-Base interactions energy: -434.966 where: short stacking energy: -164.461 Base-Backbone interact. energy: -0.002 local terms energy: -164.617920 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -598.031787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.031787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.420956 (E_RNA) where: Base-Base interactions energy: -433.076 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.041 local terms energy: -165.304121 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -588.613490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.613490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.040343 (E_RNA) where: Base-Base interactions energy: -433.098 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.042 local terms energy: -155.900301 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -583.866946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.866946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.210685 (E_RNA) where: Base-Base interactions energy: -424.221 where: short stacking energy: -154.888 Base-Backbone interact. energy: -0.002 local terms energy: -159.987976 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -49.574 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: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -565.913467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.913467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.401807 (E_RNA) where: Base-Base interactions energy: -428.061 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.026 local terms energy: -138.314605 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -570.990471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.990471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.454560 (E_RNA) where: Base-Base interactions energy: -417.332 where: short stacking energy: -159.843 Base-Backbone interact. energy: -0.001 local terms energy: -154.122004 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -548.213112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.213112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.526047 (E_RNA) where: Base-Base interactions energy: -411.959 where: short stacking energy: -157.084 Base-Backbone interact. energy: -0.593 local terms energy: -135.973065 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -46.616 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: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -480.977795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.977795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.631878 (E_RNA) where: Base-Base interactions energy: -372.268 where: short stacking energy: -149.341 Base-Backbone interact. energy: 1.720 local terms energy: -117.083251 where: bonds (distance) C4'-P energy: -8.631 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -494.071556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.071556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.503576 (E_RNA) where: Base-Base interactions energy: -369.136 where: short stacking energy: -138.013 Base-Backbone interact. energy: -0.017 local terms energy: -129.350639 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -603.558013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.558013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.100118 (E_RNA) where: Base-Base interactions energy: -437.615 where: short stacking energy: -170.668 Base-Backbone interact. energy: -0.340 local terms energy: -166.584429 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -598.974595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.974595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.283899 (E_RNA) where: Base-Base interactions energy: -442.933 where: short stacking energy: -174.256 Base-Backbone interact. energy: -0.001 local terms energy: -156.349478 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -591.266417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.266417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.495299 (E_RNA) where: Base-Base interactions energy: -433.198 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.047 local terms energy: -158.251135 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -49.783 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: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -592.931719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.931719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.250771 (E_RNA) where: Base-Base interactions energy: -437.287 where: short stacking energy: -173.215 Base-Backbone interact. energy: -0.214 local terms energy: -155.749851 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -580.531958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.531958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.595235 (E_RNA) where: Base-Base interactions energy: -430.882 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.211 local terms energy: -149.501556 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -48.582 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: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -574.908008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.908008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.062081 (E_RNA) where: Base-Base interactions energy: -433.548 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.000 local terms energy: -141.513450 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -568.193430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.193430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.448183 (E_RNA) where: Base-Base interactions energy: -430.748 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.002 local terms energy: -137.698730 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -49.134 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: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -573.341478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.341478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.605151 (E_RNA) where: Base-Base interactions energy: -424.611 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.019 local terms energy: -148.975867 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -46.918 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: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -524.204356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.204356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.701353 (E_RNA) where: Base-Base interactions energy: -389.826 where: short stacking energy: -148.252 Base-Backbone interact. energy: -0.361 local terms energy: -134.514229 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -43.225 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: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -465.041899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.041899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.523613 (E_RNA) where: Base-Base interactions energy: -343.420 where: short stacking energy: -128.489 Base-Backbone interact. energy: -0.562 local terms energy: -130.541522 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 9.482 (S_DIST_RNA) chem. 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: -606.345701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.345701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.518791 (E_RNA) where: Base-Base interactions energy: -442.167 where: short stacking energy: -172.095 Base-Backbone interact. energy: -0.001 local terms energy: -164.350832 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -600.062625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.062625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.130144 (E_RNA) where: Base-Base interactions energy: -437.353 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.001 local terms energy: -162.776728 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -596.411637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.411637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.628235 (E_RNA) where: Base-Base interactions energy: -434.644 where: short stacking energy: -169.624 Base-Backbone interact. energy: 0.302 local terms energy: -162.286057 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -590.233092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.233092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.458646 (E_RNA) where: Base-Base interactions energy: -424.981 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.001 local terms energy: -165.477489 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -51.604 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: 285 Temperature: 1.100000 Total energy: -594.482943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.482943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.787150 (E_RNA) where: Base-Base interactions energy: -438.791 where: short stacking energy: -172.138 Base-Backbone interact. energy: -0.002 local terms energy: -155.994298 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -584.654877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.654877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.838552 (E_RNA) where: Base-Base interactions energy: -425.951 where: short stacking energy: -166.615 Base-Backbone interact. energy: -0.001 local terms energy: -158.886508 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -562.285149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.285149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.486295 (E_RNA) where: Base-Base interactions energy: -416.131 where: short stacking energy: -164.159 Base-Backbone interact. energy: -0.002 local terms energy: -146.353423 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -536.871126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.871126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.368753 (E_RNA) where: Base-Base interactions energy: -402.404 where: short stacking energy: -149.264 Base-Backbone interact. energy: -0.111 local terms energy: -134.853764 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -553.194611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.194611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.639162 (E_RNA) where: Base-Base interactions energy: -411.210 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.003 local terms energy: -142.426442 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -46.098 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: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -478.374339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.374339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.063658 (E_RNA) where: Base-Base interactions energy: -363.260 where: short stacking energy: -136.575 Base-Backbone interact. energy: -0.025 local terms energy: -122.779116 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 7.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -609.689058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.689058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.976973 (E_RNA) where: Base-Base interactions energy: -449.141 where: short stacking energy: -175.094 Base-Backbone interact. energy: -0.000 local terms energy: -160.835629 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -50.906 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: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -603.817962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.817962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.910907 (E_RNA) where: Base-Base interactions energy: -440.690 where: short stacking energy: -171.063 Base-Backbone interact. energy: -0.004 local terms energy: -163.216508 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -604.611205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.611205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.807976 (E_RNA) where: Base-Base interactions energy: -440.221 where: short stacking energy: -169.261 Base-Backbone interact. energy: -0.007 local terms energy: -164.580215 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -51.778 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: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -587.994850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.994850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.561999 (E_RNA) where: Base-Base interactions energy: -429.792 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.043 local terms energy: -158.727290 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -48.937 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: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -596.297505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.297505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.788504 (E_RNA) where: Base-Base interactions energy: -430.083 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.002 local terms energy: -166.704296 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -50.689 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: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -572.905408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.905408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.052992 (E_RNA) where: Base-Base interactions energy: -422.541 where: short stacking energy: -160.776 Base-Backbone interact. energy: -0.002 local terms energy: -150.509835 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -48.685 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: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -541.475724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.475724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.827636 (E_RNA) where: Base-Base interactions energy: -403.583 where: short stacking energy: -142.582 Base-Backbone interact. energy: -0.006 local terms energy: -138.238608 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -45.406 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: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -543.866340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.866340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.393310 (E_RNA) where: Base-Base interactions energy: -405.373 where: short stacking energy: -153.076 Base-Backbone interact. energy: -0.116 local terms energy: -138.903711 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -553.778083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.778083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.195379 (E_RNA) where: Base-Base interactions energy: -420.067 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.108 local terms energy: -134.019922 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -48.514 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: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -482.303797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.303797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.066529 (E_RNA) where: Base-Base interactions energy: -361.343 where: short stacking energy: -143.613 Base-Backbone interact. energy: -0.561 local terms energy: -129.162327 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -612.016341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.016341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.156567 (E_RNA) where: Base-Base interactions energy: -445.805 where: short stacking energy: -178.675 Base-Backbone interact. energy: -0.000 local terms energy: -166.351601 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -601.431141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.431141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.480999 (E_RNA) where: Base-Base interactions energy: -444.601 where: short stacking energy: -173.771 Base-Backbone interact. energy: -0.002 local terms energy: -156.878832 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -601.415461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.415461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.844666 (E_RNA) where: Base-Base interactions energy: -435.289 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.004 local terms energy: -166.551762 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -586.903855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.903855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.188505 (E_RNA) where: Base-Base interactions energy: -428.062 where: short stacking energy: -166.249 Base-Backbone interact. energy: -0.247 local terms energy: -158.878771 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -592.126096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.126096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.492495 (E_RNA) where: Base-Base interactions energy: -428.303 where: short stacking energy: -174.064 Base-Backbone interact. energy: -0.001 local terms energy: -164.188561 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -48.931 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: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -554.727279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.727279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.172248 (E_RNA) where: Base-Base interactions energy: -405.302 where: short stacking energy: -153.473 Base-Backbone interact. energy: -0.131 local terms energy: -149.739501 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -44.966 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: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -581.983085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.983085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.372964 (E_RNA) where: Base-Base interactions energy: -431.910 where: short stacking energy: -166.956 Base-Backbone interact. energy: -0.157 local terms energy: -150.306338 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -49.936 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: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -566.106059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.106059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.239741 (E_RNA) where: Base-Base interactions energy: -418.624 where: short stacking energy: -152.068 Base-Backbone interact. energy: 2.806 local terms energy: -150.420906 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -48.566 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: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -543.654886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.654886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.139351 (E_RNA) where: Base-Base interactions energy: -403.996 where: short stacking energy: -156.110 Base-Backbone interact. energy: -0.002 local terms energy: -140.141618 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -479.107918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.107918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.412811 (E_RNA) where: Base-Base interactions energy: -368.648 where: short stacking energy: -136.999 Base-Backbone interact. energy: -0.109 local terms energy: -120.655684 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 10.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -622.378710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.378710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.525918 (E_RNA) where: Base-Base interactions energy: -445.413 where: short stacking energy: -175.146 Base-Backbone interact. energy: -0.001 local terms energy: -177.111680 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -599.140613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.140613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.556535 (E_RNA) where: Base-Base interactions energy: -442.695 where: short stacking energy: -170.817 Base-Backbone interact. energy: -0.787 local terms energy: -156.074813 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -49.436 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: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -596.749047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.749047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.978044 (E_RNA) where: Base-Base interactions energy: -436.586 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.000 local terms energy: -160.391782 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -50.804 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: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -588.170455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.170455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.515396 (E_RNA) where: Base-Base interactions energy: -435.170 where: short stacking energy: -168.231 Base-Backbone interact. energy: -0.002 local terms energy: -153.343241 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -587.786418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.786418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.170244 (E_RNA) where: Base-Base interactions energy: -429.284 where: short stacking energy: -160.638 Base-Backbone interact. energy: -0.000 local terms energy: -158.886054 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -539.952471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.952471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.333134 (E_RNA) where: Base-Base interactions energy: -410.645 where: short stacking energy: -154.308 Base-Backbone interact. energy: -0.009 local terms energy: -129.678737 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -44.198 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -571.760698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.760698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.449327 (E_RNA) where: Base-Base interactions energy: -411.061 where: short stacking energy: -164.937 Base-Backbone interact. energy: -0.003 local terms energy: -161.385151 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -49.405 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: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -575.753179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.753179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.298354 (E_RNA) where: Base-Base interactions energy: -421.582 where: short stacking energy: -169.760 Base-Backbone interact. energy: -0.001 local terms energy: -154.714854 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -541.380405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.380405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.409606 (E_RNA) where: Base-Base interactions energy: -398.876 where: short stacking energy: -155.230 Base-Backbone interact. energy: -0.002 local terms energy: -143.532089 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -503.949845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.949845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.575350 (E_RNA) where: Base-Base interactions energy: -373.547 where: short stacking energy: -147.395 Base-Backbone interact. energy: -0.026 local terms energy: -140.002227 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 9.626 (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: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -616.576019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.576019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.049243 (E_RNA) where: Base-Base interactions energy: -448.831 where: short stacking energy: -176.447 Base-Backbone interact. energy: -0.000 local terms energy: -168.217887 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -51.868 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: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -604.867148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.867148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.068013 (E_RNA) where: Base-Base interactions energy: -445.142 where: short stacking energy: -170.636 Base-Backbone interact. energy: -0.005 local terms energy: -159.920854 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -598.762329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.762329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.797849 (E_RNA) where: Base-Base interactions energy: -435.114 where: short stacking energy: -163.568 Base-Backbone interact. energy: -0.001 local terms energy: -163.682788 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -594.417155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.417155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.857386 (E_RNA) where: Base-Base interactions energy: -430.746 where: short stacking energy: -163.982 Base-Backbone interact. energy: -0.002 local terms energy: -164.109916 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -586.717111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.717111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.959438 (E_RNA) where: Base-Base interactions energy: -431.994 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.001 local terms energy: -154.964717 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -51.604 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: 289 Temperature: 1.150000 Total energy: -571.065558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.065558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.432500 (E_RNA) where: Base-Base interactions energy: -422.443 where: short stacking energy: -163.925 Base-Backbone interact. energy: -0.001 local terms energy: -148.989135 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -549.840987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.840987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.300783 (E_RNA) where: Base-Base interactions energy: -422.561 where: short stacking energy: -158.361 Base-Backbone interact. energy: -0.044 local terms energy: -127.695396 where: bonds (distance) C4'-P energy: -9.616 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -563.817129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.817129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.489673 (E_RNA) where: Base-Base interactions energy: -419.495 where: short stacking energy: -159.513 Base-Backbone interact. energy: -0.043 local terms energy: -144.951041 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -552.121774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.121774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.700027 (E_RNA) where: Base-Base interactions energy: -403.066 where: short stacking energy: -152.797 Base-Backbone interact. energy: -0.001 local terms energy: -149.633765 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -45.576 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: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -496.141765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.141765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.970645 (E_RNA) where: Base-Base interactions energy: -369.602 where: short stacking energy: -141.918 Base-Backbone interact. energy: -0.007 local terms energy: -139.361648 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -45.746 Dist. restrs. and SS energy: 12.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -611.124096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.124096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.255007 (E_RNA) where: Base-Base interactions energy: -446.623 where: short stacking energy: -174.231 Base-Backbone interact. energy: -0.003 local terms energy: -164.628995 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -599.016743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.016743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.097410 (E_RNA) where: Base-Base interactions energy: -437.280 where: short stacking energy: -169.840 Base-Backbone interact. energy: -0.504 local terms energy: -161.313710 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -49.386 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: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -595.951246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.951246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.391553 (E_RNA) where: Base-Base interactions energy: -437.650 where: short stacking energy: -168.785 Base-Backbone interact. energy: -0.173 local terms energy: -158.568100 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -590.042104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.042104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.473972 (E_RNA) where: Base-Base interactions energy: -436.160 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.001 local terms energy: -154.313395 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -582.457517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.457517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.670909 (E_RNA) where: Base-Base interactions energy: -426.903 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.003 local terms energy: -155.765146 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -576.090993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.090993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.249892 (E_RNA) where: Base-Base interactions energy: -422.637 where: short stacking energy: -169.641 Base-Backbone interact. energy: -0.000 local terms energy: -153.612902 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -49.261 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: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -577.211994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.211994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.669766 (E_RNA) where: Base-Base interactions energy: -426.429 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.156 local terms energy: -151.084313 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -49.929 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: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -556.961545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.961545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.262272 (E_RNA) where: Base-Base interactions energy: -411.602 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.001 local terms energy: -145.658981 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -554.610287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.610287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.493520 (E_RNA) where: Base-Base interactions energy: -406.462 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.004 local terms energy: -149.027811 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -481.181802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.181802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.223537 (E_RNA) where: Base-Base interactions energy: -355.816 where: short stacking energy: -137.972 Base-Backbone interact. energy: -0.004 local terms energy: -135.404190 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: 10.042 (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: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -607.372851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.372851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.571026 (E_RNA) where: Base-Base interactions energy: -436.235 where: short stacking energy: -169.201 Base-Backbone interact. energy: -0.009 local terms energy: -171.327075 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -49.820 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: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -609.987885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.987885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.048566 (E_RNA) where: Base-Base interactions energy: -439.259 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.001 local terms energy: -170.789112 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -590.828545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.828545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.916182 (E_RNA) where: Base-Base interactions energy: -434.522 where: short stacking energy: -171.030 Base-Backbone interact. energy: -0.002 local terms energy: -156.391662 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -590.826909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.826909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.090701 (E_RNA) where: Base-Base interactions energy: -436.365 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.002 local terms energy: -154.724227 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -595.456705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.456705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.652280 (E_RNA) where: Base-Base interactions energy: -433.471 where: short stacking energy: -168.546 Base-Backbone interact. energy: -0.007 local terms energy: -162.173615 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -51.587 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: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -575.607698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.607698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.964523 (E_RNA) where: Base-Base interactions energy: -426.949 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.290 local terms energy: -148.726203 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -48.354 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: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -566.569015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.569015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.729162 (E_RNA) where: Base-Base interactions energy: -418.641 where: short stacking energy: -158.442 Base-Backbone interact. energy: -0.001 local terms energy: -148.086953 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -575.213399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.213399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.598666 (E_RNA) where: Base-Base interactions energy: -421.427 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.012 local terms energy: -154.159853 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -554.408188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.408188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.788321 (E_RNA) where: Base-Base interactions energy: -405.978 where: short stacking energy: -149.553 Base-Backbone interact. energy: -0.001 local terms energy: -148.809376 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -494.301478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.301478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.556061 (E_RNA) where: Base-Base interactions energy: -365.190 where: short stacking energy: -140.215 Base-Backbone interact. energy: -0.007 local terms energy: -139.359506 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 10.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -611.431959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.431959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.579641 (E_RNA) where: Base-Base interactions energy: -442.499 where: short stacking energy: -173.020 Base-Backbone interact. energy: -0.213 local terms energy: -168.867801 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -53.120 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: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -598.424503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.424503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.585852 (E_RNA) where: Base-Base interactions energy: -440.312 where: short stacking energy: -170.763 Base-Backbone interact. energy: -0.002 local terms energy: -158.271359 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -597.303424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.303424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.493147 (E_RNA) where: Base-Base interactions energy: -437.793 where: short stacking energy: -170.071 Base-Backbone interact. energy: -0.008 local terms energy: -159.692441 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -50.139 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: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -584.130761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.130761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.706960 (E_RNA) where: Base-Base interactions energy: -426.629 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.000 local terms energy: -158.077378 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -48.030 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: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -583.067541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.067541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.291836 (E_RNA) where: Base-Base interactions energy: -425.910 where: short stacking energy: -164.343 Base-Backbone interact. energy: -0.240 local terms energy: -157.141804 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -51.441 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: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -578.976262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.976262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.174136 (E_RNA) where: Base-Base interactions energy: -428.684 where: short stacking energy: -170.105 Base-Backbone interact. energy: -0.004 local terms energy: -150.486870 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -571.589782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.589782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.629196 (E_RNA) where: Base-Base interactions energy: -426.210 where: short stacking energy: -159.814 Base-Backbone interact. energy: -0.001 local terms energy: -145.417575 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -49.820 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: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -561.450619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.450619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.141375 (E_RNA) where: Base-Base interactions energy: -418.950 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.291 local terms energy: -142.899996 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -560.058754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.058754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.491054 (E_RNA) where: Base-Base interactions energy: -409.345 where: short stacking energy: -154.635 Base-Backbone interact. energy: -0.789 local terms energy: -150.356631 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -494.764418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.764418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.764916 (E_RNA) where: Base-Base interactions energy: -361.523 where: short stacking energy: -139.046 Base-Backbone interact. energy: -0.026 local terms energy: -143.216156 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: 10.000 (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: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -612.357420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.357420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.457430 (E_RNA) where: Base-Base interactions energy: -450.629 where: short stacking energy: -175.061 Base-Backbone interact. energy: -0.041 local terms energy: -161.786718 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -49.963 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: 293 Temperature: 0.950000 Total energy: -610.268491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.268491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.674897 (E_RNA) where: Base-Base interactions energy: -445.758 where: short stacking energy: -174.305 Base-Backbone interact. energy: -0.000 local terms energy: -164.916529 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -51.795 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: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -594.119088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.119088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.309095 (E_RNA) where: Base-Base interactions energy: -435.473 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.013 local terms energy: -158.823572 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -50.308 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: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -594.531819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.531819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.589665 (E_RNA) where: Base-Base interactions energy: -434.234 where: short stacking energy: -167.335 Base-Backbone interact. energy: -0.001 local terms energy: -160.354285 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -50.229 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: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -586.320223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.320223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.014578 (E_RNA) where: Base-Base interactions energy: -433.886 where: short stacking energy: -169.691 Base-Backbone interact. energy: -0.004 local terms energy: -153.124634 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -570.996021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.996021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.032709 (E_RNA) where: Base-Base interactions energy: -419.622 where: short stacking energy: -167.037 Base-Backbone interact. energy: -0.002 local terms energy: -152.409099 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -564.647614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.647614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.194206 (E_RNA) where: Base-Base interactions energy: -413.373 where: short stacking energy: -155.725 Base-Backbone interact. energy: -0.002 local terms energy: -151.819656 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -564.757932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.757932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.143582 (E_RNA) where: Base-Base interactions energy: -414.864 where: short stacking energy: -156.570 Base-Backbone interact. energy: -0.004 local terms energy: -150.274842 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -44.582 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: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -556.133323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.133323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.434613 (E_RNA) where: Base-Base interactions energy: -412.412 where: short stacking energy: -157.513 Base-Backbone interact. energy: -0.001 local terms energy: -144.022243 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -48.193 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: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -501.574199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.574199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.910295 (E_RNA) where: Base-Base interactions energy: -383.469 where: short stacking energy: -145.656 Base-Backbone interact. energy: -0.002 local terms energy: -130.317069 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 11.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -610.214101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.214101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.310517 (E_RNA) where: Base-Base interactions energy: -438.512 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.003 local terms energy: -171.794629 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -610.330948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.330948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.516913 (E_RNA) where: Base-Base interactions energy: -448.240 where: short stacking energy: -176.418 Base-Backbone interact. energy: -0.123 local terms energy: -162.154107 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -50.166 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: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -596.465423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.465423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.776482 (E_RNA) where: Base-Base interactions energy: -432.195 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.003 local terms energy: -164.578916 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -588.874320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.874320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.305697 (E_RNA) where: Base-Base interactions energy: -432.058 where: short stacking energy: -172.608 Base-Backbone interact. energy: -0.002 local terms energy: -157.245414 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -578.725148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.725148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.891920 (E_RNA) where: Base-Base interactions energy: -431.609 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.243 local terms energy: -147.378570 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -572.138772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.138772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.236966 (E_RNA) where: Base-Base interactions energy: -419.101 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.001 local terms energy: -153.135328 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -566.987722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.987722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.084473 (E_RNA) where: Base-Base interactions energy: -419.883 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.001 local terms energy: -147.200062 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -50.980 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: 294 Temperature: 1.250000 Total energy: -567.077999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.077999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.281667 (E_RNA) where: Base-Base interactions energy: -419.119 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.001 local terms energy: -148.161523 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -49.665 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: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -551.738989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.738989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.116272 (E_RNA) where: Base-Base interactions energy: -412.370 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.002 local terms energy: -139.744055 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -45.553 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: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -503.046070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.046070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.845654 (E_RNA) where: Base-Base interactions energy: -377.884 where: short stacking energy: -157.501 Base-Backbone interact. energy: -0.005 local terms energy: -133.956130 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 8.800 (S_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: 295 Temperature: 0.900000 Total energy: -616.288798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.288798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.496600 (E_RNA) where: Base-Base interactions energy: -446.229 where: short stacking energy: -173.191 Base-Backbone interact. energy: -0.122 local terms energy: -170.145795 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -604.027068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.027068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.453023 (E_RNA) where: Base-Base interactions energy: -445.302 where: short stacking energy: -172.749 Base-Backbone interact. energy: -0.042 local terms energy: -159.109383 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -49.802 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: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -599.790078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.790078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.465502 (E_RNA) where: Base-Base interactions energy: -434.239 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.156 local terms energy: -166.070758 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -52.722 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: 295 Temperature: 1.050000 Total energy: -585.066942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.066942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.219398 (E_RNA) where: Base-Base interactions energy: -427.934 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.009 local terms energy: -157.276217 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -582.338177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.338177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.850263 (E_RNA) where: Base-Base interactions energy: -428.530 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.009 local terms energy: -154.311148 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -582.799973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.799973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.947438 (E_RNA) where: Base-Base interactions energy: -431.789 where: short stacking energy: -164.339 Base-Backbone interact. energy: -0.003 local terms energy: -151.155131 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -53.029 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: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -573.608595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.608595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.994442 (E_RNA) where: Base-Base interactions energy: -431.359 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.002 local terms energy: -142.632794 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -50.118 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: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -573.728578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.728578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.255949 (E_RNA) where: Base-Base interactions energy: -421.441 where: short stacking energy: -165.265 Base-Backbone interact. energy: -0.001 local terms energy: -152.813657 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -571.898618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.898618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.774258 (E_RNA) where: Base-Base interactions energy: -426.897 where: short stacking energy: -165.313 Base-Backbone interact. energy: -0.041 local terms energy: -145.835799 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -496.101829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.101829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.663617 (E_RNA) where: Base-Base interactions energy: -383.712 where: short stacking energy: -144.130 Base-Backbone interact. energy: -0.008 local terms energy: -120.943051 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 8.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -603.015552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.015552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.073037 (E_RNA) where: Base-Base interactions energy: -449.370 where: short stacking energy: -173.817 Base-Backbone interact. energy: -0.009 local terms energy: -153.694479 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -599.593809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.593809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.728413 (E_RNA) where: Base-Base interactions energy: -430.747 where: short stacking energy: -165.764 Base-Backbone interact. energy: -0.582 local terms energy: -168.398744 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -589.642386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.642386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.891165 (E_RNA) where: Base-Base interactions energy: -434.157 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.000 local terms energy: -155.733757 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -591.118782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.118782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.294176 (E_RNA) where: Base-Base interactions energy: -429.251 where: short stacking energy: -174.001 Base-Backbone interact. energy: -0.000 local terms energy: -162.043219 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -590.623105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.623105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.838012 (E_RNA) where: Base-Base interactions energy: -432.028 where: short stacking energy: -169.964 Base-Backbone interact. energy: -0.005 local terms energy: -158.805275 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -48.589 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: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -576.851165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.851165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.167276 (E_RNA) where: Base-Base interactions energy: -421.284 where: short stacking energy: -161.350 Base-Backbone interact. energy: -0.000 local terms energy: -155.882729 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -570.990563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.990563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.243246 (E_RNA) where: Base-Base interactions energy: -423.943 where: short stacking energy: -161.851 Base-Backbone interact. energy: -0.001 local terms energy: -147.299764 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -48.041 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: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -574.097287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.097287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.320896 (E_RNA) where: Base-Base interactions energy: -425.112 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.000 local terms energy: -149.209138 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -50.962 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: 296 Temperature: 1.300000 Total energy: -559.031060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.031060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.182927 (E_RNA) where: Base-Base interactions energy: -420.163 where: short stacking energy: -158.903 Base-Backbone interact. energy: -0.124 local terms energy: -138.895681 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -46.779 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: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -507.774854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.774854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.596917 (E_RNA) where: Base-Base interactions energy: -376.784 where: short stacking energy: -152.592 Base-Backbone interact. energy: -0.502 local terms energy: -138.311505 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: 7.822 (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: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -596.687220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.687220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.905594 (E_RNA) where: Base-Base interactions energy: -439.270 where: short stacking energy: -169.057 Base-Backbone interact. energy: -0.083 local terms energy: -157.553403 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -603.478764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.478764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.568210 (E_RNA) where: Base-Base interactions energy: -438.280 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.002 local terms energy: -165.288716 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.089 (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: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -595.182706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.182706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.506604 (E_RNA) where: Base-Base interactions energy: -438.596 where: short stacking energy: -170.557 Base-Backbone interact. energy: -0.001 local terms energy: -156.909726 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -50.746 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: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -599.093370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.093370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.323890 (E_RNA) where: Base-Base interactions energy: -430.391 where: short stacking energy: -169.716 Base-Backbone interact. energy: -0.016 local terms energy: -168.917281 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -50.063 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: 297 Temperature: 1.100000 Total energy: -599.106386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.106386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.235684 (E_RNA) where: Base-Base interactions energy: -436.742 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.002 local terms energy: -162.492021 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -52.763 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: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -582.041800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.041800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.107046 (E_RNA) where: Base-Base interactions energy: -430.601 where: short stacking energy: -166.175 Base-Backbone interact. energy: -0.026 local terms energy: -151.479631 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -569.370253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.370253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.724752 (E_RNA) where: Base-Base interactions energy: -421.127 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.002 local terms energy: -148.596070 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -573.046771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.046771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.145446 (E_RNA) where: Base-Base interactions energy: -421.306 where: short stacking energy: -169.932 Base-Backbone interact. energy: -0.000 local terms energy: -151.839202 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -553.414413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.414413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.604458 (E_RNA) where: Base-Base interactions energy: -417.001 where: short stacking energy: -159.789 Base-Backbone interact. energy: -0.003 local terms energy: -136.599955 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -47.475 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: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -507.592301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.592301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.608311 (E_RNA) where: Base-Base interactions energy: -372.488 where: short stacking energy: -140.608 Base-Backbone interact. energy: -0.411 local terms energy: -145.708547 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: 11.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -599.604899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.604899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.766108 (E_RNA) where: Base-Base interactions energy: -435.480 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.001 local terms energy: -164.284975 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -596.942832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.942832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.116282 (E_RNA) where: Base-Base interactions energy: -446.433 where: short stacking energy: -168.828 Base-Backbone interact. energy: -0.041 local terms energy: -150.641459 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -51.014 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: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -598.168232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.168232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.212116 (E_RNA) where: Base-Base interactions energy: -431.408 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.002 local terms energy: -166.802088 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -592.893535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.893535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.980669 (E_RNA) where: Base-Base interactions energy: -437.548 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.001 local terms energy: -155.431383 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -590.765696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.765696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.103428 (E_RNA) where: Base-Base interactions energy: -425.350 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.010 local terms energy: -165.743265 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -569.735709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.735709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.168604 (E_RNA) where: Base-Base interactions energy: -416.335 where: short stacking energy: -161.283 Base-Backbone interact. energy: -0.043 local terms energy: -153.791189 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -48.755 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: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -572.850877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.850877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.081844 (E_RNA) where: Base-Base interactions energy: -424.300 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.045 local terms energy: -148.736844 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -47.367 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: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -546.259137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.259137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.851707 (E_RNA) where: Base-Base interactions energy: -415.884 where: short stacking energy: -159.832 Base-Backbone interact. energy: -0.963 local terms energy: -130.004557 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -563.422960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.422960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.172504 (E_RNA) where: Base-Base interactions energy: -416.332 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.157 local terms energy: -147.682915 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -48.231 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: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -496.745182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.745182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.367798 (E_RNA) where: Base-Base interactions energy: -383.923 where: short stacking energy: -150.638 Base-Backbone interact. energy: -0.158 local terms energy: -126.781094 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 12.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -596.291862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.291862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.377158 (E_RNA) where: Base-Base interactions energy: -431.899 where: short stacking energy: -170.002 Base-Backbone interact. energy: -0.003 local terms energy: -164.530505 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -602.767146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.767146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.129125 (E_RNA) where: Base-Base interactions energy: -440.254 where: short stacking energy: -175.424 Base-Backbone interact. energy: -0.002 local terms energy: -162.873512 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -596.706051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.706051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.047607 (E_RNA) where: Base-Base interactions energy: -435.563 where: short stacking energy: -169.624 Base-Backbone interact. energy: -0.000 local terms energy: -161.484412 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -51.339 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: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -596.296028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.296028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.004709 (E_RNA) where: Base-Base interactions energy: -439.035 where: short stacking energy: -172.907 Base-Backbone interact. energy: -0.003 local terms energy: -157.967144 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -51.631 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: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -585.124023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.124023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.226262 (E_RNA) where: Base-Base interactions energy: -433.589 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.002 local terms energy: -151.635831 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -575.803379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.803379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.355327 (E_RNA) where: Base-Base interactions energy: -421.784 where: short stacking energy: -161.036 Base-Backbone interact. energy: -0.018 local terms energy: -154.552652 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -48.549 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: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -565.594300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.594300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.776336 (E_RNA) where: Base-Base interactions energy: -427.095 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.001 local terms energy: -138.680074 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -49.982 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: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -553.178119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.178119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.450001 (E_RNA) where: Base-Base interactions energy: -419.008 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.005 local terms energy: -134.436996 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -556.119427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.119427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.218303 (E_RNA) where: Base-Base interactions energy: -413.245 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.123 local terms energy: -142.849957 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -495.505329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.505329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.225380 (E_RNA) where: Base-Base interactions energy: -377.829 where: short stacking energy: -147.331 Base-Backbone interact. energy: -0.123 local terms energy: -128.273864 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 10.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -605.381105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.381105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.581807 (E_RNA) where: Base-Base interactions energy: -441.301 where: short stacking energy: -173.214 Base-Backbone interact. energy: -0.001 local terms energy: -164.280294 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -592.361000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.361000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.801725 (E_RNA) where: Base-Base interactions energy: -428.264 where: short stacking energy: -165.040 Base-Backbone interact. energy: -0.001 local terms energy: -164.536619 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -50.169 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: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -594.760686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.760686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.084102 (E_RNA) where: Base-Base interactions energy: -435.337 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.012 local terms energy: -159.734455 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -49.387 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: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -595.228187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.228187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.744338 (E_RNA) where: Base-Base interactions energy: -444.051 where: short stacking energy: -174.570 Base-Backbone interact. energy: -0.004 local terms energy: -151.689813 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -48.590 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: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -576.070483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.070483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.281668 (E_RNA) where: Base-Base interactions energy: -424.846 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.001 local terms energy: -151.435181 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -570.750685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.750685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.069774 (E_RNA) where: Base-Base interactions energy: -424.576 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.043 local terms energy: -146.450892 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -557.559303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.559303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.815297 (E_RNA) where: Base-Base interactions energy: -419.423 where: short stacking energy: -158.818 Base-Backbone interact. energy: -0.008 local terms energy: -138.384920 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -559.931059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.931059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.574061 (E_RNA) where: Base-Base interactions energy: -416.255 where: short stacking energy: -157.471 Base-Backbone interact. energy: -0.575 local terms energy: -143.744386 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -573.561213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.561213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.114503 (E_RNA) where: Base-Base interactions energy: -418.903 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.001 local terms energy: -155.210320 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -49.520 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: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -511.381285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.381285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.807325 (E_RNA) where: Base-Base interactions energy: -375.653 where: short stacking energy: -142.101 Base-Backbone interact. energy: -0.050 local terms energy: -141.103852 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -605.493153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.493153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.499007 (E_RNA) where: Base-Base interactions energy: -443.896 where: short stacking energy: -171.641 Base-Backbone interact. energy: -0.001 local terms energy: -161.602504 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -603.394783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.394783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.568101 (E_RNA) where: Base-Base interactions energy: -445.384 where: short stacking energy: -175.499 Base-Backbone interact. energy: -0.003 local terms energy: -158.180904 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -48.676 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: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -592.774426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.774426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.924941 (E_RNA) where: Base-Base interactions energy: -431.931 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.139 local terms energy: -160.855136 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -50.257 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: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -586.264021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.264021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.777593 (E_RNA) where: Base-Base interactions energy: -434.757 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.003 local terms energy: -152.018188 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -51.956 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: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -567.539734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.539734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.669772 (E_RNA) where: Base-Base interactions energy: -429.987 where: short stacking energy: -162.651 Base-Backbone interact. energy: -0.005 local terms energy: -137.678352 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -567.052048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.052048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.124156 (E_RNA) where: Base-Base interactions energy: -421.812 where: short stacking energy: -156.599 Base-Backbone interact. energy: -0.244 local terms energy: -145.067458 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -47.582 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: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -578.268930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.268930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.603203 (E_RNA) where: Base-Base interactions energy: -412.684 where: short stacking energy: -157.640 Base-Backbone interact. energy: 0.341 local terms energy: -166.260665 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -49.426 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: 301 Temperature: 1.250000 Total energy: -568.623319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.623319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.217616 (E_RNA) where: Base-Base interactions energy: -409.375 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.280 local terms energy: -159.563402 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -560.476276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.476276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.233656 (E_RNA) where: Base-Base interactions energy: -420.149 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.000 local terms energy: -141.084352 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -48.473 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: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -495.422083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.422083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.010249 (E_RNA) where: Base-Base interactions energy: -372.459 where: short stacking energy: -144.717 Base-Backbone interact. energy: -0.002 local terms energy: -130.549156 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 7.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -606.089711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.089711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.309092 (E_RNA) where: Base-Base interactions energy: -438.661 where: short stacking energy: -174.633 Base-Backbone interact. energy: -0.000 local terms energy: -167.647443 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -48.636 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: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -608.283991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.283991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.485809 (E_RNA) where: Base-Base interactions energy: -439.951 where: short stacking energy: -171.039 Base-Backbone interact. energy: -0.002 local terms energy: -168.533198 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -49.206 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: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -594.304329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.304329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.355570 (E_RNA) where: Base-Base interactions energy: -433.618 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.001 local terms energy: -160.737104 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -585.823677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.823677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.997997 (E_RNA) where: Base-Base interactions energy: -427.569 where: short stacking energy: -162.627 Base-Backbone interact. energy: -0.000 local terms energy: -158.428552 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -48.830 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: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -565.660535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.660535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.087409 (E_RNA) where: Base-Base interactions energy: -425.618 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.003 local terms energy: -140.465705 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -552.650758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.650758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.117287 (E_RNA) where: Base-Base interactions energy: -408.219 where: short stacking energy: -153.118 Base-Backbone interact. energy: -0.001 local terms energy: -144.896979 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -569.757231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.757231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.969429 (E_RNA) where: Base-Base interactions energy: -424.756 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.003 local terms energy: -145.210496 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -49.560 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: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -566.210157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.210157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.575385 (E_RNA) where: Base-Base interactions energy: -417.115 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.005 local terms energy: -149.455083 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -562.675547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.675547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.249438 (E_RNA) where: Base-Base interactions energy: -421.694 where: short stacking energy: -160.023 Base-Backbone interact. energy: -0.413 local terms energy: -141.141765 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -479.924717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.924717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.934524 (E_RNA) where: Base-Base interactions energy: -363.397 where: short stacking energy: -136.308 Base-Backbone interact. energy: -0.138 local terms energy: -126.399957 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 10.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -608.742554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.742554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.917284 (E_RNA) where: Base-Base interactions energy: -441.387 where: short stacking energy: -167.988 Base-Backbone interact. energy: -0.241 local terms energy: -167.289250 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -600.189472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.189472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.268728 (E_RNA) where: Base-Base interactions energy: -443.070 where: short stacking energy: -169.822 Base-Backbone interact. energy: -0.001 local terms energy: -157.197793 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -597.500434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.500434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.056223 (E_RNA) where: Base-Base interactions energy: -435.460 where: short stacking energy: -167.472 Base-Backbone interact. energy: -0.240 local terms energy: -162.356625 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -46.512 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: 303 Temperature: 1.050000 Total energy: -592.427850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.427850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.479018 (E_RNA) where: Base-Base interactions energy: -434.261 where: short stacking energy: -166.650 Base-Backbone interact. energy: -0.004 local terms energy: -158.214626 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -47.955 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: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -566.309559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.309559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.859959 (E_RNA) where: Base-Base interactions energy: -420.399 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.001 local terms energy: -146.459372 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -564.737936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.737936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.311203 (E_RNA) where: Base-Base interactions energy: -414.177 where: short stacking energy: -154.787 Base-Backbone interact. energy: -0.029 local terms energy: -151.104725 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -581.917293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.917293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.945136 (E_RNA) where: Base-Base interactions energy: -429.598 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.001 local terms energy: -152.346021 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -551.184394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.184394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.608951 (E_RNA) where: Base-Base interactions energy: -413.287 where: short stacking energy: -157.471 Base-Backbone interact. energy: -0.002 local terms energy: -138.949706 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -570.673351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.673351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.078660 (E_RNA) where: Base-Base interactions energy: -423.644 where: short stacking energy: -159.991 Base-Backbone interact. energy: -0.412 local terms energy: -147.021971 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -480.753408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.753408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.741255 (E_RNA) where: Base-Base interactions energy: -378.991 where: short stacking energy: -147.785 Base-Backbone interact. energy: -0.145 local terms energy: -112.668815 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 9.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -608.497049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.497049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.735537 (E_RNA) where: Base-Base interactions energy: -446.504 where: short stacking energy: -171.911 Base-Backbone interact. energy: -0.587 local terms energy: -161.644103 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -604.022646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.022646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.363251 (E_RNA) where: Base-Base interactions energy: -440.949 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.004 local terms energy: -163.410348 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -49.768 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: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -608.352028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.352028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.832064 (E_RNA) where: Base-Base interactions energy: -437.067 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.007 local terms energy: -171.757805 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -52.533 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: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -593.361244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.361244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.808482 (E_RNA) where: Base-Base interactions energy: -445.179 where: short stacking energy: -171.344 Base-Backbone interact. energy: -0.004 local terms energy: -148.625739 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -51.420 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: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -567.404224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.404224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.554927 (E_RNA) where: Base-Base interactions energy: -424.870 where: short stacking energy: -160.034 Base-Backbone interact. energy: -0.001 local terms energy: -142.684635 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -570.202610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.202610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.443315 (E_RNA) where: Base-Base interactions energy: -424.849 where: short stacking energy: -171.737 Base-Backbone interact. energy: -0.022 local terms energy: -145.572954 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -12.860 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -52.417 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -560.445981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.445981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.775414 (E_RNA) where: Base-Base interactions energy: -420.396 where: short stacking energy: -159.710 Base-Backbone interact. energy: -0.002 local terms energy: -140.376986 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -562.435913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.435913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.623731 (E_RNA) where: Base-Base interactions energy: -418.318 where: short stacking energy: -163.170 Base-Backbone interact. energy: -0.051 local terms energy: -144.254188 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -550.943223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.943223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.441633 (E_RNA) where: Base-Base interactions energy: -420.334 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.004 local terms energy: -131.103180 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -48.285 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: 304 Temperature: 1.350000 Total energy: -491.687718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.687718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.056596 (E_RNA) where: Base-Base interactions energy: -374.736 where: short stacking energy: -145.353 Base-Backbone interact. energy: -0.023 local terms energy: -127.297364 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 10.369 (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: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -612.364928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.364928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.580720 (E_RNA) where: Base-Base interactions energy: -450.021 where: short stacking energy: -173.444 Base-Backbone interact. energy: -0.001 local terms energy: -162.558810 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -607.561721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.561721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.009724 (E_RNA) where: Base-Base interactions energy: -442.540 where: short stacking energy: -176.549 Base-Backbone interact. energy: -0.001 local terms energy: -165.542423 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -590.036510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.036510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.344695 (E_RNA) where: Base-Base interactions energy: -447.163 where: short stacking energy: -175.230 Base-Backbone interact. energy: -0.001 local terms energy: -143.180338 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -584.219226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.219226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.328190 (E_RNA) where: Base-Base interactions energy: -432.999 where: short stacking energy: -164.701 Base-Backbone interact. energy: -0.003 local terms energy: -151.326394 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -48.256 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: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -583.089309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.089309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.448429 (E_RNA) where: Base-Base interactions energy: -427.140 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.000 local terms energy: -156.308080 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -48.754 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: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -581.440933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.440933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.714884 (E_RNA) where: Base-Base interactions energy: -433.332 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.005 local terms energy: -149.190876 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -566.465303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.465303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.682099 (E_RNA) where: Base-Base interactions energy: -417.005 where: short stacking energy: -161.099 Base-Backbone interact. energy: -0.002 local terms energy: -149.675197 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -47.625 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: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -562.963200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.963200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.215328 (E_RNA) where: Base-Base interactions energy: -422.863 where: short stacking energy: -156.452 Base-Backbone interact. energy: -0.020 local terms energy: -140.331769 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -48.759 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: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -560.009137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.009137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.364244 (E_RNA) where: Base-Base interactions energy: -420.057 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.050 local terms energy: -140.258009 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -536.396002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.396002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.666643 (E_RNA) where: Base-Base interactions energy: -413.720 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.009 local terms energy: -122.938070 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -47.292 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: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -622.911169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.911169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.191904 (E_RNA) where: Base-Base interactions energy: -453.975 where: short stacking energy: -176.815 Base-Backbone interact. energy: -0.000 local terms energy: -169.216808 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -53.119 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: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -604.334593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.334593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.696760 (E_RNA) where: Base-Base interactions energy: -442.043 where: short stacking energy: -173.776 Base-Backbone interact. energy: -0.001 local terms energy: -162.653123 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -595.875587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.875587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.247332 (E_RNA) where: Base-Base interactions energy: -435.832 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.001 local terms energy: -160.414551 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -584.928920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.928920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.278270 (E_RNA) where: Base-Base interactions energy: -431.609 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.292 local terms energy: -153.377534 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -578.482589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.482589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.201558 (E_RNA) where: Base-Base interactions energy: -424.450 where: short stacking energy: -164.461 Base-Backbone interact. energy: -0.009 local terms energy: -154.742281 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -578.365277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.365277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.648206 (E_RNA) where: Base-Base interactions energy: -429.057 where: short stacking energy: -163.064 Base-Backbone interact. energy: -0.001 local terms energy: -149.590687 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -50.624 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: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -561.553802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.553802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.830588 (E_RNA) where: Base-Base interactions energy: -415.434 where: short stacking energy: -156.371 Base-Backbone interact. energy: -0.004 local terms energy: -146.393283 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -47.352 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: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -560.768965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.768965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.962547 (E_RNA) where: Base-Base interactions energy: -428.095 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.281 local terms energy: -132.587163 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -48.229 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: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -561.994230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.994230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.302884 (E_RNA) where: Base-Base interactions energy: -407.673 where: short stacking energy: -157.404 Base-Backbone interact. energy: -0.000 local terms energy: -154.629717 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -538.605239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.605239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.049105 (E_RNA) where: Base-Base interactions energy: -396.144 where: short stacking energy: -153.489 Base-Backbone interact. energy: -0.026 local terms energy: -142.878739 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -46.646 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: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -610.761204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.761204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.923988 (E_RNA) where: Base-Base interactions energy: -436.965 where: short stacking energy: -170.160 Base-Backbone interact. energy: -0.003 local terms energy: -173.956467 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -50.286 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: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -596.624993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.624993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.816071 (E_RNA) where: Base-Base interactions energy: -434.879 where: short stacking energy: -170.354 Base-Backbone interact. energy: -0.003 local terms energy: -161.934124 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -50.061 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: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -600.032162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.032162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.371617 (E_RNA) where: Base-Base interactions energy: -433.707 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.055 local terms energy: -166.609919 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -591.358002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.358002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.550175 (E_RNA) where: Base-Base interactions energy: -437.620 where: short stacking energy: -169.055 Base-Backbone interact. energy: -0.000 local terms energy: -153.930149 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -587.693465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.693465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.603749 (E_RNA) where: Base-Base interactions energy: -423.987 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.001 local terms energy: -164.615726 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -574.888614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.888614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.208834 (E_RNA) where: Base-Base interactions energy: -425.693 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.008 local terms energy: -149.508503 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -49.707 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: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -561.125757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.125757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.547583 (E_RNA) where: Base-Base interactions energy: -418.474 where: short stacking energy: -160.324 Base-Backbone interact. energy: -0.006 local terms energy: -143.068212 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -46.308 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: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -564.040825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.040825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.428485 (E_RNA) where: Base-Base interactions energy: -420.977 where: short stacking energy: -160.856 Base-Backbone interact. energy: -0.002 local terms energy: -143.449320 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -49.312 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: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -559.008249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.008249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.313859 (E_RNA) where: Base-Base interactions energy: -411.188 where: short stacking energy: -158.071 Base-Backbone interact. energy: -0.002 local terms energy: -148.124232 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -544.266093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.266093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.888345 (E_RNA) where: Base-Base interactions energy: -408.961 where: short stacking energy: -156.845 Base-Backbone interact. energy: -0.010 local terms energy: -136.227484 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -599.907406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.907406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.154516 (E_RNA) where: Base-Base interactions energy: -447.061 where: short stacking energy: -176.429 Base-Backbone interact. energy: -0.001 local terms energy: -153.091771 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -47.712 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: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -613.707508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.707508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.017110 (E_RNA) where: Base-Base interactions energy: -442.297 where: short stacking energy: -173.057 Base-Backbone interact. energy: -0.002 local terms energy: -171.717952 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -49.215 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: 308 Temperature: 1.000000 Total energy: -597.093067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.093067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.137103 (E_RNA) where: Base-Base interactions energy: -442.285 where: short stacking energy: -168.559 Base-Backbone interact. energy: -0.010 local terms energy: -154.842651 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -590.916549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.916549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.258613 (E_RNA) where: Base-Base interactions energy: -432.263 where: short stacking energy: -168.515 Base-Backbone interact. energy: -0.001 local terms energy: -158.994557 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -52.209 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: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -582.861066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.861066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.103581 (E_RNA) where: Base-Base interactions energy: -427.946 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.001 local terms energy: -155.156156 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -570.527188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.527188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.715765 (E_RNA) where: Base-Base interactions energy: -421.149 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.001 local terms energy: -149.565109 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -579.793869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.793869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.934605 (E_RNA) where: Base-Base interactions energy: -422.425 where: short stacking energy: -158.423 Base-Backbone interact. energy: -0.002 local terms energy: -157.508185 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -50.352 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: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -563.135474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.135474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.636797 (E_RNA) where: Base-Base interactions energy: -416.699 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.001 local terms energy: -146.937304 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -50.594 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: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -548.972686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.972686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.256369 (E_RNA) where: Base-Base interactions energy: -408.835 where: short stacking energy: -154.187 Base-Backbone interact. energy: -0.009 local terms energy: -140.412079 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -46.297 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: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -544.793837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.793837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.126190 (E_RNA) where: Base-Base interactions energy: -404.311 where: short stacking energy: -152.443 Base-Backbone interact. energy: -0.001 local terms energy: -140.813499 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -48.065 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: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -599.254050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.254050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.286703 (E_RNA) where: Base-Base interactions energy: -433.061 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.010 local terms energy: -166.215715 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -611.136842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.136842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.416209 (E_RNA) where: Base-Base interactions energy: -444.261 where: short stacking energy: -169.989 Base-Backbone interact. energy: -0.044 local terms energy: -167.111377 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -589.247555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.247555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.576601 (E_RNA) where: Base-Base interactions energy: -440.619 where: short stacking energy: -172.850 Base-Backbone interact. energy: -0.001 local terms energy: -148.955894 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -589.764683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.764683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.177057 (E_RNA) where: Base-Base interactions energy: -424.339 where: short stacking energy: -164.843 Base-Backbone interact. energy: -0.000 local terms energy: -165.837584 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -50.445 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: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -600.417280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.417280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.815793 (E_RNA) where: Base-Base interactions energy: -441.877 where: short stacking energy: -172.564 Base-Backbone interact. energy: -0.001 local terms energy: -158.937638 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -578.283100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.283100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.508471 (E_RNA) where: Base-Base interactions energy: -426.138 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.003 local terms energy: -152.366683 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -49.417 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: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -569.766476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.766476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.892433 (E_RNA) where: Base-Base interactions energy: -423.631 where: short stacking energy: -163.404 Base-Backbone interact. energy: -0.216 local terms energy: -146.045500 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -47.417 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: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -559.340842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.340842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.860507 (E_RNA) where: Base-Base interactions energy: -410.608 where: short stacking energy: -155.813 Base-Backbone interact. energy: -0.246 local terms energy: -149.006729 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -560.974646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.974646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.381085 (E_RNA) where: Base-Base interactions energy: -412.285 where: short stacking energy: -157.659 Base-Backbone interact. energy: -0.002 local terms energy: -149.094206 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -46.194 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: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -553.870996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.870996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.729849 (E_RNA) where: Base-Base interactions energy: -412.652 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.168 local terms energy: -141.910200 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -47.900 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: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -607.877952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.877952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.967355 (E_RNA) where: Base-Base interactions energy: -444.758 where: short stacking energy: -170.824 Base-Backbone interact. energy: -0.000 local terms energy: -163.208608 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -601.462090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.462090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.541266 (E_RNA) where: Base-Base interactions energy: -438.233 where: short stacking energy: -164.620 Base-Backbone interact. energy: -0.002 local terms energy: -163.305969 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -593.224953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.224953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.478104 (E_RNA) where: Base-Base interactions energy: -438.392 where: short stacking energy: -171.007 Base-Backbone interact. energy: -0.001 local terms energy: -155.085562 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -47.819 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: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -595.085065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.085065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.153165 (E_RNA) where: Base-Base interactions energy: -439.719 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.043 local terms energy: -155.391590 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -580.015356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.015356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.377045 (E_RNA) where: Base-Base interactions energy: -437.854 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.004 local terms energy: -142.518919 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -576.259817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.259817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.644650 (E_RNA) where: Base-Base interactions energy: -426.968 where: short stacking energy: -166.098 Base-Backbone interact. energy: -0.001 local terms energy: -149.675347 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -50.048 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: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -557.528370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.528370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.766349 (E_RNA) where: Base-Base interactions energy: -424.347 where: short stacking energy: -157.781 Base-Backbone interact. energy: -0.002 local terms energy: -133.417854 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -556.078053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.078053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.491264 (E_RNA) where: Base-Base interactions energy: -422.887 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.244 local terms energy: -133.359555 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -48.998 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: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -560.119389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.119389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.397868 (E_RNA) where: Base-Base interactions energy: -405.782 where: short stacking energy: -149.326 Base-Backbone interact. energy: -0.003 local terms energy: -154.613409 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -47.723 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: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -539.872485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.872485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.542206 (E_RNA) where: Base-Base interactions energy: -408.977 where: short stacking energy: -157.944 Base-Backbone interact. energy: -0.041 local terms energy: -131.524361 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -48.602 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: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -613.852899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.852899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.001199 (E_RNA) where: Base-Base interactions energy: -444.558 where: short stacking energy: -175.687 Base-Backbone interact. energy: -0.000 local terms energy: -169.443162 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -52.532 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: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -600.559654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.559654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.675623 (E_RNA) where: Base-Base interactions energy: -440.906 where: short stacking energy: -167.498 Base-Backbone interact. energy: -0.001 local terms energy: -159.768008 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -591.977112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.977112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.097574 (E_RNA) where: Base-Base interactions energy: -435.728 where: short stacking energy: -171.403 Base-Backbone interact. energy: -0.582 local terms energy: -155.787884 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -586.601655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.601655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.731152 (E_RNA) where: Base-Base interactions energy: -432.234 where: short stacking energy: -170.912 Base-Backbone interact. energy: -0.033 local terms energy: -154.464601 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -47.861 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: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -578.664737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.664737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.190633 (E_RNA) where: Base-Base interactions energy: -420.586 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.001 local terms energy: -158.603392 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -49.147 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: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -566.736013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.736013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.859151 (E_RNA) where: Base-Base interactions energy: -419.522 where: short stacking energy: -159.267 Base-Backbone interact. energy: -0.043 local terms energy: -147.294598 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -562.084350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.084350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.432735 (E_RNA) where: Base-Base interactions energy: -415.709 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.001 local terms energy: -146.722322 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -564.342253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.342253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.854323 (E_RNA) where: Base-Base interactions energy: -417.226 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.003 local terms energy: -147.625115 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -549.693010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.693010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.260318 (E_RNA) where: Base-Base interactions energy: -412.465 where: short stacking energy: -157.170 Base-Backbone interact. energy: -0.001 local terms energy: -137.794275 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -530.977348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.977348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.665656 (E_RNA) where: Base-Base interactions energy: -401.379 where: short stacking energy: -154.640 Base-Backbone interact. energy: 0.075 local terms energy: -130.361448 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -46.569 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: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -611.414981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.414981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.509314 (E_RNA) where: Base-Base interactions energy: -450.349 where: short stacking energy: -173.633 Base-Backbone interact. energy: -0.042 local terms energy: -161.118055 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -608.480281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.480281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.112442 (E_RNA) where: Base-Base interactions energy: -442.275 where: short stacking energy: -176.181 Base-Backbone interact. energy: -0.000 local terms energy: -166.836929 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -51.717 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: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -592.889151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.889151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.927447 (E_RNA) where: Base-Base interactions energy: -434.899 where: short stacking energy: -163.273 Base-Backbone interact. energy: -0.003 local terms energy: -158.024772 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -590.746040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.746040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.014228 (E_RNA) where: Base-Base interactions energy: -427.979 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.056 local terms energy: -162.979096 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -575.267946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.267946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.530611 (E_RNA) where: Base-Base interactions energy: -422.167 where: short stacking energy: -159.581 Base-Backbone interact. energy: -0.696 local terms energy: -152.667058 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -576.093533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.093533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.996518 (E_RNA) where: Base-Base interactions energy: -420.550 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.003 local terms energy: -156.443889 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -49.980 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: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -574.565261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.565261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.001310 (E_RNA) where: Base-Base interactions energy: -424.923 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.007 local terms energy: -150.072079 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -48.695 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: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -562.015453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.015453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.290399 (E_RNA) where: Base-Base interactions energy: -429.107 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.001 local terms energy: -133.183002 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -45.604 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: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -548.317433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.317433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.595482 (E_RNA) where: Base-Base interactions energy: -403.839 where: short stacking energy: -155.475 Base-Backbone interact. energy: -0.004 local terms energy: -144.753274 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -50.896 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: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -538.244287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.244287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.387744 (E_RNA) where: Base-Base interactions energy: -398.991 where: short stacking energy: -149.676 Base-Backbone interact. energy: -0.175 local terms energy: -139.221869 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -47.410 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: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -602.279377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.279377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.631603 (E_RNA) where: Base-Base interactions energy: -441.452 where: short stacking energy: -174.519 Base-Backbone interact. energy: -0.001 local terms energy: -161.178449 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -609.951076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.951076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.046815 (E_RNA) where: Base-Base interactions energy: -439.566 where: short stacking energy: -170.164 Base-Backbone interact. energy: -0.000 local terms energy: -170.479942 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -600.621978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.621978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.769411 (E_RNA) where: Base-Base interactions energy: -437.053 where: short stacking energy: -171.090 Base-Backbone interact. energy: -0.011 local terms energy: -163.705683 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -590.671760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.671760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.835854 (E_RNA) where: Base-Base interactions energy: -437.124 where: short stacking energy: -171.292 Base-Backbone interact. energy: -0.002 local terms energy: -153.709464 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -48.937 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: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -588.797361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.797361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.014754 (E_RNA) where: Base-Base interactions energy: -434.047 where: short stacking energy: -166.601 Base-Backbone interact. energy: -0.000 local terms energy: -154.967356 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -575.640298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.640298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.906264 (E_RNA) where: Base-Base interactions energy: -421.627 where: short stacking energy: -157.951 Base-Backbone interact. energy: -0.000 local terms energy: -154.278937 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -47.416 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: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -578.842060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.842060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.185603 (E_RNA) where: Base-Base interactions energy: -425.785 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.002 local terms energy: -153.399388 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -554.277929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.277929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.778668 (E_RNA) where: Base-Base interactions energy: -400.689 where: short stacking energy: -158.288 Base-Backbone interact. energy: -0.001 local terms energy: -154.088013 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -48.356 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: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -546.171412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.171412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.749221 (E_RNA) where: Base-Base interactions energy: -404.802 where: short stacking energy: -150.699 Base-Backbone interact. energy: -0.003 local terms energy: -141.944349 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -47.440 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: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -539.467886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.467886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.086896 (E_RNA) where: Base-Base interactions energy: -402.091 where: short stacking energy: -151.659 Base-Backbone interact. energy: 0.680 local terms energy: -138.676409 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -603.016878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.016878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.160988 (E_RNA) where: Base-Base interactions energy: -442.829 where: short stacking energy: -167.489 Base-Backbone interact. energy: -0.004 local terms energy: -160.328186 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -605.766109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.766109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.862000 (E_RNA) where: Base-Base interactions energy: -442.289 where: short stacking energy: -169.957 Base-Backbone interact. energy: -0.001 local terms energy: -163.571538 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -45.680 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: 314 Temperature: 1.000000 Total energy: -592.996264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.996264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.308902 (E_RNA) where: Base-Base interactions energy: -435.651 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.001 local terms energy: -157.657182 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -599.351929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.351929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.541706 (E_RNA) where: Base-Base interactions energy: -439.587 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.003 local terms energy: -159.952160 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -52.102 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: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -586.809738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.809738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.868350 (E_RNA) where: Base-Base interactions energy: -427.564 where: short stacking energy: -170.710 Base-Backbone interact. energy: -0.002 local terms energy: -159.302752 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -48.495 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: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -582.367753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.367753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.540211 (E_RNA) where: Base-Base interactions energy: -427.237 where: short stacking energy: -163.025 Base-Backbone interact. energy: -0.003 local terms energy: -155.300381 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -572.246972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.246972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.855616 (E_RNA) where: Base-Base interactions energy: -420.746 where: short stacking energy: -162.008 Base-Backbone interact. energy: -0.296 local terms energy: -151.813719 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -580.613098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.613098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.891021 (E_RNA) where: Base-Base interactions energy: -431.314 where: short stacking energy: -168.701 Base-Backbone interact. energy: -0.001 local terms energy: -149.575997 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -50.582 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: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -548.623388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.623388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.764266 (E_RNA) where: Base-Base interactions energy: -411.186 where: short stacking energy: -156.718 Base-Backbone interact. energy: -0.003 local terms energy: -137.575138 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -41.910 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: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -532.535762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.535762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.289106 (E_RNA) where: Base-Base interactions energy: -381.358 where: short stacking energy: -151.635 Base-Backbone interact. energy: -0.020 local terms energy: -152.390634 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -611.550894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.550894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.856457 (E_RNA) where: Base-Base interactions energy: -449.789 where: short stacking energy: -175.621 Base-Backbone interact. energy: -0.010 local terms energy: -162.057491 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -601.895811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.895811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.059208 (E_RNA) where: Base-Base interactions energy: -441.502 where: short stacking energy: -171.997 Base-Backbone interact. energy: -0.001 local terms energy: -160.555354 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -49.703 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: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -595.948679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.948679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.211956 (E_RNA) where: Base-Base interactions energy: -435.542 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.001 local terms energy: -160.669112 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -590.800930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.800930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.192367 (E_RNA) where: Base-Base interactions energy: -436.391 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.001 local terms energy: -154.801099 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -589.683502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.683502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.886840 (E_RNA) where: Base-Base interactions energy: -431.120 where: short stacking energy: -164.708 Base-Backbone interact. energy: 0.619 local terms energy: -159.385468 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -50.889 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: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -583.491548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.491548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.696821 (E_RNA) where: Base-Base interactions energy: -426.527 where: short stacking energy: -165.959 Base-Backbone interact. energy: -0.001 local terms energy: -157.168799 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -50.102 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: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -580.066774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.066774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.264561 (E_RNA) where: Base-Base interactions energy: -428.064 where: short stacking energy: -163.039 Base-Backbone interact. energy: -0.001 local terms energy: -152.199588 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -558.780576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.780576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.039156 (E_RNA) where: Base-Base interactions energy: -410.316 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.010 local terms energy: -149.713939 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -552.441898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.441898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.152282 (E_RNA) where: Base-Base interactions energy: -405.520 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.002 local terms energy: -147.630684 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -537.332437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.332437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.011882 (E_RNA) where: Base-Base interactions energy: -401.222 where: short stacking energy: -152.928 Base-Backbone interact. energy: -0.004 local terms energy: -136.785594 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -46.496 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: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -610.194227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.194227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.341758 (E_RNA) where: Base-Base interactions energy: -440.776 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.009 local terms energy: -169.556483 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -51.440 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: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -605.062537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.062537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.232590 (E_RNA) where: Base-Base interactions energy: -446.304 where: short stacking energy: -175.147 Base-Backbone interact. energy: -0.010 local terms energy: -158.918141 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -597.439043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.439043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.565620 (E_RNA) where: Base-Base interactions energy: -438.078 where: short stacking energy: -168.183 Base-Backbone interact. energy: -0.004 local terms energy: -159.483608 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -584.473152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.473152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.696056 (E_RNA) where: Base-Base interactions energy: -432.963 where: short stacking energy: -163.740 Base-Backbone interact. energy: -0.003 local terms energy: -151.729854 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -588.607470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.607470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.945079 (E_RNA) where: Base-Base interactions energy: -435.349 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.042 local terms energy: -153.554496 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -576.549206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.549206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.816722 (E_RNA) where: Base-Base interactions energy: -420.945 where: short stacking energy: -158.453 Base-Backbone interact. energy: -0.178 local terms energy: -155.693002 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -46.441 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: 316 Temperature: 1.200000 Total energy: -565.418753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.418753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.731115 (E_RNA) where: Base-Base interactions energy: -417.394 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.001 local terms energy: -148.336310 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -48.187 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: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -559.795588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.795588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.888891 (E_RNA) where: Base-Base interactions energy: -411.004 where: short stacking energy: -153.645 Base-Backbone interact. energy: -0.002 local terms energy: -148.882373 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -48.192 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: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -559.352028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.352028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.741466 (E_RNA) where: Base-Base interactions energy: -407.227 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.001 local terms energy: -152.513520 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -47.560 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: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -547.972447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.972447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.275785 (E_RNA) where: Base-Base interactions energy: -407.508 where: short stacking energy: -154.244 Base-Backbone interact. energy: -0.219 local terms energy: -140.548522 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -44.888 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: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -607.688740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.688740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.744975 (E_RNA) where: Base-Base interactions energy: -450.088 where: short stacking energy: -171.754 Base-Backbone interact. energy: -0.000 local terms energy: -157.657020 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -591.599100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.599100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.679240 (E_RNA) where: Base-Base interactions energy: -434.459 where: short stacking energy: -169.800 Base-Backbone interact. energy: -0.000 local terms energy: -157.219980 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -50.443 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: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -592.790304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.790304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.885897 (E_RNA) where: Base-Base interactions energy: -430.557 where: short stacking energy: -167.191 Base-Backbone interact. energy: -0.001 local terms energy: -162.327612 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -595.152397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.152397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.490055 (E_RNA) where: Base-Base interactions energy: -434.073 where: short stacking energy: -169.002 Base-Backbone interact. energy: -0.001 local terms energy: -161.416117 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -49.634 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: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -580.095545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.095545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.545215 (E_RNA) where: Base-Base interactions energy: -424.749 where: short stacking energy: -167.594 Base-Backbone interact. energy: -0.002 local terms energy: -155.794066 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -566.030568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.030568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.289351 (E_RNA) where: Base-Base interactions energy: -416.594 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.042 local terms energy: -149.653403 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -50.769 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: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -568.507183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.507183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.725138 (E_RNA) where: Base-Base interactions energy: -426.277 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.002 local terms energy: -142.446717 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -560.638606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.638606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.902979 (E_RNA) where: Base-Base interactions energy: -414.233 where: short stacking energy: -156.444 Base-Backbone interact. energy: -0.007 local terms energy: -146.663149 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -46.452 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: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -562.581350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.581350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.877029 (E_RNA) where: Base-Base interactions energy: -414.865 where: short stacking energy: -159.423 Base-Backbone interact. energy: -0.000 local terms energy: -148.011588 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -49.261 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: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -545.770233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.770233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.701717 (E_RNA) where: Base-Base interactions energy: -400.621 where: short stacking energy: -152.207 Base-Backbone interact. energy: -0.004 local terms energy: -146.076338 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -47.803 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: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -607.266946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.266946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.450234 (E_RNA) where: Base-Base interactions energy: -440.545 where: short stacking energy: -172.406 Base-Backbone interact. energy: -0.002 local terms energy: -166.903169 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -52.438 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: 318 Temperature: 0.950000 Total energy: -595.014574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.014574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.123167 (E_RNA) where: Base-Base interactions energy: -437.858 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.003 local terms energy: -157.262851 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -50.409 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: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -603.413829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.413829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.800772 (E_RNA) where: Base-Base interactions energy: -440.556 where: short stacking energy: -174.071 Base-Backbone interact. energy: -0.041 local terms energy: -163.203638 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -52.966 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: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -588.823044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.823044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.877332 (E_RNA) where: Base-Base interactions energy: -433.822 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.000 local terms energy: -155.055363 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -48.751 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: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -588.054869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.054869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.407204 (E_RNA) where: Base-Base interactions energy: -433.037 where: short stacking energy: -170.735 Base-Backbone interact. energy: -0.077 local terms energy: -155.292351 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -574.704971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.704971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.162604 (E_RNA) where: Base-Base interactions energy: -428.520 where: short stacking energy: -165.663 Base-Backbone interact. energy: -0.004 local terms energy: -146.639111 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -570.827109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.827109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.964239 (E_RNA) where: Base-Base interactions energy: -426.247 where: short stacking energy: -160.521 Base-Backbone interact. energy: -0.000 local terms energy: -145.301634 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -561.988723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.988723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.155643 (E_RNA) where: Base-Base interactions energy: -423.730 where: short stacking energy: -159.223 Base-Backbone interact. energy: -0.002 local terms energy: -138.423663 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -49.463 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: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -550.482874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.482874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.262907 (E_RNA) where: Base-Base interactions energy: -416.019 where: short stacking energy: -154.547 Base-Backbone interact. energy: -0.262 local terms energy: -134.982187 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -45.477 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: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -554.750651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.750651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.106092 (E_RNA) where: Base-Base interactions energy: -405.224 where: short stacking energy: -155.098 Base-Backbone interact. energy: -0.401 local terms energy: -149.481207 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -51.111 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: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -608.676207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.676207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.737471 (E_RNA) where: Base-Base interactions energy: -441.043 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.001 local terms energy: -167.693336 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -598.755236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.755236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.110488 (E_RNA) where: Base-Base interactions energy: -441.994 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.001 local terms energy: -157.115568 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -52.025 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: 319 Temperature: 1.000000 Total energy: -591.393114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.393114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.593525 (E_RNA) where: Base-Base interactions energy: -428.435 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.001 local terms energy: -163.157475 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -48.321 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: 319 Temperature: 1.050000 Total energy: -589.208443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.208443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.361278 (E_RNA) where: Base-Base interactions energy: -425.112 where: short stacking energy: -161.193 Base-Backbone interact. energy: -0.001 local terms energy: -164.248266 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -50.806 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: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -587.947454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.947454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.232544 (E_RNA) where: Base-Base interactions energy: -427.665 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.002 local terms energy: -160.565604 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -576.913185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.913185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.597240 (E_RNA) where: Base-Base interactions energy: -426.772 where: short stacking energy: -168.999 Base-Backbone interact. energy: -0.001 local terms energy: -150.824628 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -49.358 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: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -568.302120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.302120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.996643 (E_RNA) where: Base-Base interactions energy: -415.546 where: short stacking energy: -160.861 Base-Backbone interact. energy: -0.008 local terms energy: -153.907740 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -567.732328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.732328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.062132 (E_RNA) where: Base-Base interactions energy: -409.530 where: short stacking energy: -151.984 Base-Backbone interact. energy: -0.009 local terms energy: -158.523078 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -556.292263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.292263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.643905 (E_RNA) where: Base-Base interactions energy: -421.014 where: short stacking energy: -166.216 Base-Backbone interact. energy: -0.001 local terms energy: -135.629046 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -49.108 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: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -549.209118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.209118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.338618 (E_RNA) where: Base-Base interactions energy: -411.218 where: short stacking energy: -155.932 Base-Backbone interact. energy: -0.032 local terms energy: -138.089020 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -47.288 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: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -610.724490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.724490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.821528 (E_RNA) where: Base-Base interactions energy: -446.993 where: short stacking energy: -172.502 Base-Backbone interact. energy: -0.003 local terms energy: -163.825176 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -49.906 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: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -608.744043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.744043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.792289 (E_RNA) where: Base-Base interactions energy: -444.048 where: short stacking energy: -170.805 Base-Backbone interact. energy: -0.006 local terms energy: -164.737779 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -592.088676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.088676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.428848 (E_RNA) where: Base-Base interactions energy: -437.014 where: short stacking energy: -164.341 Base-Backbone interact. energy: -0.001 local terms energy: -155.413497 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -591.362071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.362071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.522816 (E_RNA) where: Base-Base interactions energy: -431.831 where: short stacking energy: -169.595 Base-Backbone interact. energy: -0.001 local terms energy: -159.918637 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -581.595325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.595325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.936351 (E_RNA) where: Base-Base interactions energy: -432.342 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.002 local terms energy: -149.591790 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -567.425132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.425132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.904835 (E_RNA) where: Base-Base interactions energy: -427.731 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.002 local terms energy: -140.172124 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -570.087844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.087844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.711056 (E_RNA) where: Base-Base interactions energy: -409.043 where: short stacking energy: -153.367 Base-Backbone interact. energy: -0.000 local terms energy: -161.668057 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -562.716686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.716686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.244760 (E_RNA) where: Base-Base interactions energy: -420.549 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.046 local terms energy: -142.649933 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -46.874 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: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -559.490160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.490160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.905161 (E_RNA) where: Base-Base interactions energy: -409.105 where: short stacking energy: -151.559 Base-Backbone interact. energy: -0.123 local terms energy: -150.677763 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -49.670 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: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -542.347459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.347459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.892328 (E_RNA) where: Base-Base interactions energy: -406.143 where: short stacking energy: -153.344 Base-Backbone interact. energy: -0.001 local terms energy: -136.747481 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -610.133163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.133163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.295320 (E_RNA) where: Base-Base interactions energy: -439.112 where: short stacking energy: -169.588 Base-Backbone interact. energy: -0.243 local terms energy: -170.940184 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -50.580 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: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -609.207406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.207406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.434321 (E_RNA) where: Base-Base interactions energy: -445.684 where: short stacking energy: -173.730 Base-Backbone interact. energy: -0.003 local terms energy: -163.747657 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -585.005658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.005658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.604697 (E_RNA) where: Base-Base interactions energy: -431.525 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.001 local terms energy: -154.079211 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -594.057939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.057939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.167704 (E_RNA) where: Base-Base interactions energy: -437.281 where: short stacking energy: -168.373 Base-Backbone interact. energy: -0.002 local terms energy: -156.884832 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -576.055056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.055056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.248775 (E_RNA) where: Base-Base interactions energy: -432.326 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.006 local terms energy: -143.916376 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -564.869299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.869299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.200954 (E_RNA) where: Base-Base interactions energy: -420.774 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.291 local terms energy: -144.135747 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -47.959 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: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -560.280485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.280485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.624706 (E_RNA) where: Base-Base interactions energy: -420.366 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.054 local terms energy: -140.204162 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -556.796090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.796090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.361757 (E_RNA) where: Base-Base interactions energy: -406.807 where: short stacking energy: -161.700 Base-Backbone interact. energy: -0.005 local terms energy: -150.550253 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -541.550462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.550462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.272759 (E_RNA) where: Base-Base interactions energy: -400.460 where: short stacking energy: -159.603 Base-Backbone interact. energy: -0.007 local terms energy: -141.805407 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -46.106 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: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -551.873362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.873362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.079427 (E_RNA) where: Base-Base interactions energy: -412.166 where: short stacking energy: -157.015 Base-Backbone interact. energy: -0.004 local terms energy: -139.909016 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -47.981 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: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -610.853647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.853647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.098841 (E_RNA) where: Base-Base interactions energy: -440.509 where: short stacking energy: -176.268 Base-Backbone interact. energy: -0.002 local terms energy: -170.588000 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -604.720292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.720292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.122002 (E_RNA) where: Base-Base interactions energy: -438.432 where: short stacking energy: -171.788 Base-Backbone interact. energy: -0.008 local terms energy: -166.681607 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -52.313 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: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -609.445382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.445382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.898300 (E_RNA) where: Base-Base interactions energy: -446.593 where: short stacking energy: -175.036 Base-Backbone interact. energy: -0.002 local terms energy: -163.302860 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -580.731426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.731426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.884122 (E_RNA) where: Base-Base interactions energy: -439.779 where: short stacking energy: -174.328 Base-Backbone interact. energy: -0.003 local terms energy: -141.102208 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -49.118 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: 322 Temperature: 1.100000 Total energy: -582.740913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.740913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.786686 (E_RNA) where: Base-Base interactions energy: -426.734 where: short stacking energy: -162.685 Base-Backbone interact. energy: -0.004 local terms energy: -156.312954 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -571.497371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.497371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.584137 (E_RNA) where: Base-Base interactions energy: -424.563 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.165 local terms energy: -146.856462 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -568.020614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.020614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.439239 (E_RNA) where: Base-Base interactions energy: -421.002 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.043 local terms energy: -147.394086 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -47.655 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: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -554.962224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.962224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.173858 (E_RNA) where: Base-Base interactions energy: -421.661 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.001 local terms energy: -133.541377 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -570.600266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.600266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.673684 (E_RNA) where: Base-Base interactions energy: -423.825 where: short stacking energy: -163.017 Base-Backbone interact. energy: -0.245 local terms energy: -146.603483 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -547.748902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.748902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.120778 (E_RNA) where: Base-Base interactions energy: -404.044 where: short stacking energy: -154.699 Base-Backbone interact. energy: -0.004 local terms energy: -144.071961 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -46.359 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: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -607.664233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.664233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.480873 (E_RNA) where: Base-Base interactions energy: -443.486 where: short stacking energy: -171.852 Base-Backbone interact. energy: -0.000 local terms energy: -164.994301 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -50.050 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: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -605.537284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.537284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.870857 (E_RNA) where: Base-Base interactions energy: -442.986 where: short stacking energy: -170.269 Base-Backbone interact. energy: -0.002 local terms energy: -162.883070 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -599.085456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.085456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.294921 (E_RNA) where: Base-Base interactions energy: -441.579 where: short stacking energy: -173.299 Base-Backbone interact. energy: -0.021 local terms energy: -157.695632 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -587.073630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.073630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.550849 (E_RNA) where: Base-Base interactions energy: -436.158 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.001 local terms energy: -151.392353 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -586.381872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.381872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.073602 (E_RNA) where: Base-Base interactions energy: -430.487 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.042 local terms energy: -156.544564 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -578.662127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.662127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.264200 (E_RNA) where: Base-Base interactions energy: -426.811 where: short stacking energy: -166.880 Base-Backbone interact. energy: -0.487 local terms energy: -151.966526 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -48.139 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: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -566.194468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.194468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.616423 (E_RNA) where: Base-Base interactions energy: -425.160 where: short stacking energy: -158.877 Base-Backbone interact. energy: -0.004 local terms energy: -141.765826 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -575.452416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.452416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.952690 (E_RNA) where: Base-Base interactions energy: -422.928 where: short stacking energy: -168.437 Base-Backbone interact. energy: -0.281 local terms energy: -152.743162 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -49.602 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: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -558.256496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.256496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.617871 (E_RNA) where: Base-Base interactions energy: -415.800 where: short stacking energy: -158.513 Base-Backbone interact. energy: -0.131 local terms energy: -143.749826 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -511.216532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.216532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.490963 (E_RNA) where: Base-Base interactions energy: -378.619 where: short stacking energy: -139.659 Base-Backbone interact. energy: 0.602 local terms energy: -135.000936 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -609.911845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.911845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.112651 (E_RNA) where: Base-Base interactions energy: -446.528 where: short stacking energy: -174.217 Base-Backbone interact. energy: -0.575 local terms energy: -163.010520 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -598.935145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.935145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.006478 (E_RNA) where: Base-Base interactions energy: -435.822 where: short stacking energy: -167.740 Base-Backbone interact. energy: -0.002 local terms energy: -163.182352 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -598.556735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.556735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.650606 (E_RNA) where: Base-Base interactions energy: -437.420 where: short stacking energy: -172.375 Base-Backbone interact. energy: -0.001 local terms energy: -161.229131 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -588.592665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.592665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.106898 (E_RNA) where: Base-Base interactions energy: -427.552 where: short stacking energy: -164.249 Base-Backbone interact. energy: -0.001 local terms energy: -161.553640 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -50.500 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: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -578.153040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.153040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.523763 (E_RNA) where: Base-Base interactions energy: -429.247 where: short stacking energy: -166.471 Base-Backbone interact. energy: -0.008 local terms energy: -149.268632 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -572.606254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.606254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.162502 (E_RNA) where: Base-Base interactions energy: -414.867 where: short stacking energy: -160.455 Base-Backbone interact. energy: -0.000 local terms energy: -158.294968 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -565.543589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.543589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.060469 (E_RNA) where: Base-Base interactions energy: -419.407 where: short stacking energy: -160.224 Base-Backbone interact. energy: -0.005 local terms energy: -146.648375 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -563.204999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.204999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.438983 (E_RNA) where: Base-Base interactions energy: -416.545 where: short stacking energy: -159.388 Base-Backbone interact. energy: -0.002 local terms energy: -146.892250 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -49.762 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: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -556.185485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.185485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.591234 (E_RNA) where: Base-Base interactions energy: -419.209 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.086 local terms energy: -137.296524 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -48.858 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: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -521.183783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.183783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.729774 (E_RNA) where: Base-Base interactions energy: -391.129 where: short stacking energy: -146.339 Base-Backbone interact. energy: 0.081 local terms energy: -130.681207 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -611.894978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.894978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.087612 (E_RNA) where: Base-Base interactions energy: -443.202 where: short stacking energy: -178.279 Base-Backbone interact. energy: -0.001 local terms energy: -168.884534 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -598.595087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.595087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.642137 (E_RNA) where: Base-Base interactions energy: -436.280 where: short stacking energy: -166.064 Base-Backbone interact. energy: -0.000 local terms energy: -162.361573 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -49.770 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: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -588.883704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.883704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.326566 (E_RNA) where: Base-Base interactions energy: -436.623 where: short stacking energy: -171.075 Base-Backbone interact. energy: -0.046 local terms energy: -152.657494 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.236 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: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -590.929826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.929826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.459465 (E_RNA) where: Base-Base interactions energy: -439.050 where: short stacking energy: -172.969 Base-Backbone interact. energy: -0.000 local terms energy: -152.408666 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -580.739508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.739508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.966232 (E_RNA) where: Base-Base interactions energy: -439.394 where: short stacking energy: -173.460 Base-Backbone interact. energy: -0.001 local terms energy: -141.571028 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -579.164725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.164725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.505182 (E_RNA) where: Base-Base interactions energy: -428.067 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.012 local terms energy: -151.425927 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -47.564 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: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -562.178009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.178009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.424841 (E_RNA) where: Base-Base interactions energy: -410.368 where: short stacking energy: -158.673 Base-Backbone interact. energy: -0.004 local terms energy: -152.052663 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -558.423163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.423163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.496606 (E_RNA) where: Base-Base interactions energy: -416.258 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.005 local terms energy: -142.233883 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -47.876 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: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -557.584798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.584798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.814432 (E_RNA) where: Base-Base interactions energy: -422.215 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.005 local terms energy: -136.934788 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -510.197458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.197458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.679852 (E_RNA) where: Base-Base interactions energy: -389.346 where: short stacking energy: -146.695 Base-Backbone interact. energy: -0.647 local terms energy: -123.661204 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.974 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -605.296410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.296410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.503704 (E_RNA) where: Base-Base interactions energy: -444.182 where: short stacking energy: -169.833 Base-Backbone interact. energy: -0.002 local terms energy: -161.319636 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -603.558920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.558920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.753578 (E_RNA) where: Base-Base interactions energy: -449.679 where: short stacking energy: -174.690 Base-Backbone interact. energy: -0.002 local terms energy: -154.072358 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -50.142 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: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -598.085334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.085334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.285505 (E_RNA) where: Base-Base interactions energy: -435.014 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.042 local terms energy: -163.229667 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -598.438586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.438586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.584716 (E_RNA) where: Base-Base interactions energy: -440.418 where: short stacking energy: -170.007 Base-Backbone interact. energy: -0.001 local terms energy: -158.165824 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -594.229080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.229080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.858492 (E_RNA) where: Base-Base interactions energy: -436.510 where: short stacking energy: -169.964 Base-Backbone interact. energy: -0.004 local terms energy: -158.344333 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -580.522150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.522150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.662424 (E_RNA) where: Base-Base interactions energy: -422.012 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.001 local terms energy: -158.649526 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -566.119819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.119819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.492619 (E_RNA) where: Base-Base interactions energy: -422.494 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.004 local terms energy: -143.994036 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -49.740 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: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -560.738122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.738122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.170179 (E_RNA) where: Base-Base interactions energy: -406.272 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.000 local terms energy: -154.897282 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -553.582088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.582088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.992945 (E_RNA) where: Base-Base interactions energy: -422.464 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.045 local terms energy: -133.715260 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -524.979957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.979957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.590732 (E_RNA) where: Base-Base interactions energy: -394.964 where: short stacking energy: -150.454 Base-Backbone interact. energy: -0.066 local terms energy: -135.393704 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -613.374869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.374869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.545846 (E_RNA) where: Base-Base interactions energy: -445.183 where: short stacking energy: -170.044 Base-Backbone interact. energy: -0.002 local terms energy: -168.360859 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -48.980 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: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -599.252487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.252487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.561656 (E_RNA) where: Base-Base interactions energy: -435.871 where: short stacking energy: -165.014 Base-Backbone interact. energy: -0.011 local terms energy: -163.678997 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -47.931 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: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -593.788480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.788480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.842331 (E_RNA) where: Base-Base interactions energy: -443.780 where: short stacking energy: -172.785 Base-Backbone interact. energy: -0.002 local terms energy: -150.060160 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -603.295868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.295868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.713579 (E_RNA) where: Base-Base interactions energy: -447.751 where: short stacking energy: -176.432 Base-Backbone interact. energy: -0.000 local terms energy: -155.961781 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -49.080 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: 327 Temperature: 1.100000 Total energy: -579.420871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.420871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.605457 (E_RNA) where: Base-Base interactions energy: -422.935 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.001 local terms energy: -156.669468 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -49.719 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: 327 Temperature: 1.150000 Total energy: -586.434395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.434395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.612154 (E_RNA) where: Base-Base interactions energy: -435.838 where: short stacking energy: -165.119 Base-Backbone interact. energy: -0.044 local terms energy: -150.730199 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -46.886 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: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -562.702920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.702920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.480802 (E_RNA) where: Base-Base interactions energy: -427.213 where: short stacking energy: -165.813 Base-Backbone interact. energy: 0.566 local terms energy: -136.973106 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -568.658583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.658583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.845769 (E_RNA) where: Base-Base interactions energy: -414.659 where: short stacking energy: -161.129 Base-Backbone interact. energy: -0.122 local terms energy: -154.064668 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -49.491 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: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -558.448377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.448377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.762960 (E_RNA) where: Base-Base interactions energy: -414.670 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.051 local terms energy: -144.041822 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -49.001 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: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -557.646464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.646464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.015182 (E_RNA) where: Base-Base interactions energy: -413.272 where: short stacking energy: -158.995 Base-Backbone interact. energy: -0.002 local terms energy: -145.918419 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -607.648016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.648016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.888791 (E_RNA) where: Base-Base interactions energy: -447.558 where: short stacking energy: -176.814 Base-Backbone interact. energy: -0.001 local terms energy: -160.329291 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -50.521 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: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -610.933046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.933046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.027123 (E_RNA) where: Base-Base interactions energy: -450.648 where: short stacking energy: -173.260 Base-Backbone interact. energy: -0.003 local terms energy: -160.376575 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -50.555 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: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -585.729947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.729947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.036272 (E_RNA) where: Base-Base interactions energy: -434.355 where: short stacking energy: -165.816 Base-Backbone interact. energy: -0.001 local terms energy: -151.680395 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -49.526 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: 328 Temperature: 1.050000 Total energy: -597.849901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.849901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.366941 (E_RNA) where: Base-Base interactions energy: -423.577 where: short stacking energy: -169.466 Base-Backbone interact. energy: -0.123 local terms energy: -174.666754 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -52.117 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: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -583.829939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.829939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.282946 (E_RNA) where: Base-Base interactions energy: -426.990 where: short stacking energy: -163.226 Base-Backbone interact. energy: 0.063 local terms energy: -157.355882 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -50.663 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: 328 Temperature: 1.150000 Total energy: -572.152877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.152877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.552840 (E_RNA) where: Base-Base interactions energy: -432.923 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.001 local terms energy: -139.628834 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -49.107 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: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -572.358480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.358480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.673319 (E_RNA) where: Base-Base interactions energy: -421.502 where: short stacking energy: -160.981 Base-Backbone interact. energy: -0.046 local terms energy: -151.125278 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -48.405 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: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -559.495373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.495373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.000816 (E_RNA) where: Base-Base interactions energy: -414.619 where: short stacking energy: -158.113 Base-Backbone interact. energy: -0.001 local terms energy: -145.381546 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -47.530 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: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -554.440005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.440005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.663363 (E_RNA) where: Base-Base interactions energy: -410.607 where: short stacking energy: -155.446 Base-Backbone interact. energy: -0.209 local terms energy: -143.847579 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -52.374 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: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -544.838020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.838020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.346330 (E_RNA) where: Base-Base interactions energy: -396.594 where: short stacking energy: -152.405 Base-Backbone interact. energy: -0.888 local terms energy: -147.864270 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -601.400016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.400016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.645761 (E_RNA) where: Base-Base interactions energy: -440.568 where: short stacking energy: -169.745 Base-Backbone interact. energy: -0.001 local terms energy: -161.077081 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -46.261 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: 329 Temperature: 0.950000 Total energy: -604.485701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.485701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.692433 (E_RNA) where: Base-Base interactions energy: -439.553 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.001 local terms energy: -165.138000 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -50.373 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: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -603.534745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.534745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.702825 (E_RNA) where: Base-Base interactions energy: -444.770 where: short stacking energy: -173.999 Base-Backbone interact. energy: -0.004 local terms energy: -159.371073 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -594.402044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.402044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.625511 (E_RNA) where: Base-Base interactions energy: -437.089 where: short stacking energy: -171.495 Base-Backbone interact. energy: -0.159 local terms energy: -157.377348 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -49.907 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: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -579.353085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.353085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.761499 (E_RNA) where: Base-Base interactions energy: -429.280 where: short stacking energy: -164.240 Base-Backbone interact. energy: -0.001 local terms energy: -150.480258 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -51.154 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: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -567.883659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.883659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.205515 (E_RNA) where: Base-Base interactions energy: -420.063 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.001 local terms energy: -148.141051 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -561.415969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.415969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.744950 (E_RNA) where: Base-Base interactions energy: -427.955 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.002 local terms energy: -133.788500 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -46.366 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: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -562.447995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.447995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.783422 (E_RNA) where: Base-Base interactions energy: -419.394 where: short stacking energy: -159.858 Base-Backbone interact. energy: -0.001 local terms energy: -143.387860 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -561.176360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.176360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.293373 (E_RNA) where: Base-Base interactions energy: -404.438 where: short stacking energy: -149.466 Base-Backbone interact. energy: -0.003 local terms energy: -156.852321 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -50.665 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: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -548.899900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.899900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.728411 (E_RNA) where: Base-Base interactions energy: -411.773 where: short stacking energy: -161.391 Base-Backbone interact. energy: -0.005 local terms energy: -137.950139 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -602.013273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.013273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.191469 (E_RNA) where: Base-Base interactions energy: -438.736 where: short stacking energy: -175.793 Base-Backbone interact. energy: -0.001 local terms energy: -163.454610 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -595.335713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.335713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.788867 (E_RNA) where: Base-Base interactions energy: -434.596 where: short stacking energy: -171.878 Base-Backbone interact. energy: -0.001 local terms energy: -161.191505 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -49.572 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: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -599.508434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.508434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.830925 (E_RNA) where: Base-Base interactions energy: -440.509 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.002 local terms energy: -159.320331 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -589.857358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.857358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.169647 (E_RNA) where: Base-Base interactions energy: -440.176 where: short stacking energy: -169.353 Base-Backbone interact. energy: -0.042 local terms energy: -149.967757 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -588.857904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.857904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.982181 (E_RNA) where: Base-Base interactions energy: -433.577 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.000 local terms energy: -155.423848 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -575.557145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.557145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.900911 (E_RNA) where: Base-Base interactions energy: -423.872 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.291 local terms energy: -151.738121 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -570.048932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.048932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.477114 (E_RNA) where: Base-Base interactions energy: -411.821 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.001 local terms energy: -158.655281 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -566.080893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.080893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.377710 (E_RNA) where: Base-Base interactions energy: -413.931 where: short stacking energy: -157.889 Base-Backbone interact. energy: -0.000 local terms energy: -152.446405 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -49.733 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: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -550.604428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.604428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.259571 (E_RNA) where: Base-Base interactions energy: -408.279 where: short stacking energy: -155.655 Base-Backbone interact. energy: -0.008 local terms energy: -142.972699 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -546.820840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.820840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.417939 (E_RNA) where: Base-Base interactions energy: -411.955 where: short stacking energy: -158.009 Base-Backbone interact. energy: -0.015 local terms energy: -136.218998 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -10.260 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.597 (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: 331 Temperature: 0.900000 Total energy: -606.259667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.259667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.554587 (E_RNA) where: Base-Base interactions energy: -436.031 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.006 local terms energy: -170.517398 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -52.414 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -602.216725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.216725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.547853 (E_RNA) where: Base-Base interactions energy: -439.728 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.001 local terms energy: -162.818684 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -50.285 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: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -594.746565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.746565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.000372 (E_RNA) where: Base-Base interactions energy: -439.506 where: short stacking energy: -172.675 Base-Backbone interact. energy: -0.175 local terms energy: -155.319233 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -50.367 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: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -593.931880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.931880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.673625 (E_RNA) where: Base-Base interactions energy: -427.972 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.002 local terms energy: -166.699956 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -52.561 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: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -571.391989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.391989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.899136 (E_RNA) where: Base-Base interactions energy: -424.400 where: short stacking energy: -166.268 Base-Backbone interact. energy: -0.353 local terms energy: -147.145581 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -48.241 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: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -582.159564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.159564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.564136 (E_RNA) where: Base-Base interactions energy: -428.817 where: short stacking energy: -163.994 Base-Backbone interact. energy: -0.702 local terms energy: -153.045226 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -47.973 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: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -567.848161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.848161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.277936 (E_RNA) where: Base-Base interactions energy: -419.424 where: short stacking energy: -162.402 Base-Backbone interact. energy: -0.323 local terms energy: -148.530930 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -48.949 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: 331 Temperature: 1.250000 Total energy: -560.381714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.381714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.547262 (E_RNA) where: Base-Base interactions energy: -417.698 where: short stacking energy: -156.407 Base-Backbone interact. energy: -0.172 local terms energy: -142.677282 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -556.911599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.911599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.193306 (E_RNA) where: Base-Base interactions energy: -413.120 where: short stacking energy: -158.238 Base-Backbone interact. energy: -0.003 local terms energy: -144.070810 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -46.182 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: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -556.230569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.230569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.494315 (E_RNA) where: Base-Base interactions energy: -406.667 where: short stacking energy: -148.917 Base-Backbone interact. energy: -0.017 local terms energy: -149.809996 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -48.007 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: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -609.136203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.136203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.665787 (E_RNA) where: Base-Base interactions energy: -440.986 where: short stacking energy: -173.863 Base-Backbone interact. energy: -0.012 local terms energy: -168.666896 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -602.897586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.897586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.084710 (E_RNA) where: Base-Base interactions energy: -442.897 where: short stacking energy: -171.400 Base-Backbone interact. energy: -0.042 local terms energy: -160.146279 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -594.657416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.657416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.092933 (E_RNA) where: Base-Base interactions energy: -437.260 where: short stacking energy: -172.594 Base-Backbone interact. energy: -0.239 local terms energy: -157.593228 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -47.868 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: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -595.145784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.145784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.510305 (E_RNA) where: Base-Base interactions energy: -430.288 where: short stacking energy: -166.684 Base-Backbone interact. energy: -0.002 local terms energy: -165.220913 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -50.020 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: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -579.860604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.860604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.349804 (E_RNA) where: Base-Base interactions energy: -428.652 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.003 local terms energy: -151.694525 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -48.843 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: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -571.255218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.255218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.664089 (E_RNA) where: Base-Base interactions energy: -423.892 where: short stacking energy: -164.123 Base-Backbone interact. energy: -0.003 local terms energy: -147.768583 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -577.565927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.565927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.160415 (E_RNA) where: Base-Base interactions energy: -419.565 where: short stacking energy: -158.023 Base-Backbone interact. energy: -0.003 local terms energy: -158.592070 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -567.842996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.842996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.256933 (E_RNA) where: Base-Base interactions energy: -423.220 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.001 local terms energy: -145.035222 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -50.946 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: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -563.728835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.728835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.004574 (E_RNA) where: Base-Base interactions energy: -410.960 where: short stacking energy: -159.855 Base-Backbone interact. energy: -0.003 local terms energy: -153.041480 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -50.401 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: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -546.903239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.903239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.768262 (E_RNA) where: Base-Base interactions energy: -407.263 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.002 local terms energy: -140.503133 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -611.739018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.739018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.840413 (E_RNA) where: Base-Base interactions energy: -448.969 where: short stacking energy: -171.631 Base-Backbone interact. energy: -0.004 local terms energy: -162.868177 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -50.626 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: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -602.882186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.882186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.080770 (E_RNA) where: Base-Base interactions energy: -437.760 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.002 local terms energy: -165.318888 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -51.038 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: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -588.840845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.840845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.324980 (E_RNA) where: Base-Base interactions energy: -440.120 where: short stacking energy: -170.100 Base-Backbone interact. energy: -0.291 local terms energy: -148.914586 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -588.655245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.655245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.961354 (E_RNA) where: Base-Base interactions energy: -433.393 where: short stacking energy: -168.995 Base-Backbone interact. energy: -0.001 local terms energy: -155.567447 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -584.491533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.491533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.804322 (E_RNA) where: Base-Base interactions energy: -425.139 where: short stacking energy: -172.130 Base-Backbone interact. energy: -0.008 local terms energy: -159.656824 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -49.423 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: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -584.379052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.379052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.598201 (E_RNA) where: Base-Base interactions energy: -431.382 where: short stacking energy: -168.808 Base-Backbone interact. energy: -0.002 local terms energy: -153.214674 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -51.297 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: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -574.729387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.729387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.966267 (E_RNA) where: Base-Base interactions energy: -422.813 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.006 local terms energy: -152.147271 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -569.374306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.374306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.688980 (E_RNA) where: Base-Base interactions energy: -423.342 where: short stacking energy: -162.016 Base-Backbone interact. energy: -0.008 local terms energy: -146.339406 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -50.758 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: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -550.660515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.660515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.362572 (E_RNA) where: Base-Base interactions energy: -412.584 where: short stacking energy: -160.241 Base-Backbone interact. energy: 0.621 local terms energy: -139.399494 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -549.158382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.158382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.949042 (E_RNA) where: Base-Base interactions energy: -409.481 where: short stacking energy: -154.220 Base-Backbone interact. energy: -0.068 local terms energy: -140.400519 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -44.703 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: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -614.371190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.371190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.724332 (E_RNA) where: Base-Base interactions energy: -437.051 where: short stacking energy: -172.305 Base-Backbone interact. energy: -0.000 local terms energy: -177.672762 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -53.294 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -609.332202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.332202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.504278 (E_RNA) where: Base-Base interactions energy: -438.135 where: short stacking energy: -168.712 Base-Backbone interact. energy: -0.002 local terms energy: -171.367760 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -599.953701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.953701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.136565 (E_RNA) where: Base-Base interactions energy: -429.219 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.007 local terms energy: -170.909595 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -50.826 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: 334 Temperature: 1.050000 Total energy: -587.636557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.636557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.845505 (E_RNA) where: Base-Base interactions energy: -437.099 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.000 local terms energy: -150.746030 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -580.973998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.973998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.157716 (E_RNA) where: Base-Base interactions energy: -433.240 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.044 local terms energy: -147.873681 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -48.770 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: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -579.730207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.730207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.982114 (E_RNA) where: Base-Base interactions energy: -429.943 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.000 local terms energy: -150.038635 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -50.434 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: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -565.783430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.783430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.119620 (E_RNA) where: Base-Base interactions energy: -421.258 where: short stacking energy: -162.128 Base-Backbone interact. energy: 0.157 local terms energy: -145.019153 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -553.945376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.945376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.199889 (E_RNA) where: Base-Base interactions energy: -409.818 where: short stacking energy: -161.561 Base-Backbone interact. energy: -0.243 local terms energy: -144.139251 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -542.069386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.069386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.444522 (E_RNA) where: Base-Base interactions energy: -410.668 where: short stacking energy: -159.710 Base-Backbone interact. energy: -0.001 local terms energy: -131.775640 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -48.574 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: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -545.997982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.997982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.347954 (E_RNA) where: Base-Base interactions energy: -414.593 where: short stacking energy: -155.069 Base-Backbone interact. energy: -0.003 local terms energy: -131.751524 where: bonds (distance) C4'-P energy: -12.070 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -45.492 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: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -614.224973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.224973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.419729 (E_RNA) where: Base-Base interactions energy: -450.595 where: short stacking energy: -175.128 Base-Backbone interact. energy: -0.587 local terms energy: -163.238134 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -51.013 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: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -601.165196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.165196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.507430 (E_RNA) where: Base-Base interactions energy: -442.403 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.002 local terms energy: -159.102888 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -600.592346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.592346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.600113 (E_RNA) where: Base-Base interactions energy: -440.759 where: short stacking energy: -167.720 Base-Backbone interact. energy: -0.367 local terms energy: -159.474511 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -48.619 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: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -591.736625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.736625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.996254 (E_RNA) where: Base-Base interactions energy: -431.490 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.001 local terms energy: -160.504817 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -581.821641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.821641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.188258 (E_RNA) where: Base-Base interactions energy: -436.411 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.004 local terms energy: -145.773148 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -581.519140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.519140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.636391 (E_RNA) where: Base-Base interactions energy: -417.204 where: short stacking energy: -155.961 Base-Backbone interact. energy: -0.005 local terms energy: -165.338392 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -567.099464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.099464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.582506 (E_RNA) where: Base-Base interactions energy: -424.891 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.002 local terms energy: -142.689795 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -47.871 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: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -555.184328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.184328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.701982 (E_RNA) where: Base-Base interactions energy: -423.626 where: short stacking energy: -166.855 Base-Backbone interact. energy: 1.450 local terms energy: -133.525668 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -47.587 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: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -551.596769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.596769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.278427 (E_RNA) where: Base-Base interactions energy: -405.501 where: short stacking energy: -159.884 Base-Backbone interact. energy: -0.006 local terms energy: -147.406498 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -538.265845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.265845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.470447 (E_RNA) where: Base-Base interactions energy: -407.855 where: short stacking energy: -151.604 Base-Backbone interact. energy: -0.001 local terms energy: -130.613784 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -46.267 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: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -614.021368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.021368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.318791 (E_RNA) where: Base-Base interactions energy: -444.530 where: short stacking energy: -175.986 Base-Backbone interact. energy: -0.241 local terms energy: -169.547370 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -606.400185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.400185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.457669 (E_RNA) where: Base-Base interactions energy: -443.177 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.000 local terms energy: -163.280116 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -595.167889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.167889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.449816 (E_RNA) where: Base-Base interactions energy: -433.928 where: short stacking energy: -168.932 Base-Backbone interact. energy: -0.002 local terms energy: -161.520262 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -48.888 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: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -596.972619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.972619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.113325 (E_RNA) where: Base-Base interactions energy: -428.884 where: short stacking energy: -171.146 Base-Backbone interact. energy: -0.003 local terms energy: -168.225951 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -578.803259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.803259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.029372 (E_RNA) where: Base-Base interactions energy: -420.770 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.001 local terms energy: -158.258310 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -48.034 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: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -583.926521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.926521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.336182 (E_RNA) where: Base-Base interactions energy: -431.284 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.042 local terms energy: -153.010244 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -558.406787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.406787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.939431 (E_RNA) where: Base-Base interactions energy: -414.103 where: short stacking energy: -158.260 Base-Backbone interact. energy: -0.417 local terms energy: -144.419236 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -45.954 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: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -564.225399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.225399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.455325 (E_RNA) where: Base-Base interactions energy: -416.997 where: short stacking energy: -160.378 Base-Backbone interact. energy: -0.413 local terms energy: -147.045127 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -49.080 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: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -548.179458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.179458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.185022 (E_RNA) where: Base-Base interactions energy: -394.574 where: short stacking energy: -154.198 Base-Backbone interact. energy: 0.364 local terms energy: -154.974500 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -549.838589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.838589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.346099 (E_RNA) where: Base-Base interactions energy: -405.015 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.008 local terms energy: -145.484214 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -602.658972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.658972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.201196 (E_RNA) where: Base-Base interactions energy: -437.003 where: short stacking energy: -171.797 Base-Backbone interact. energy: -0.000 local terms energy: -166.197661 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -50.842 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: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -611.232918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.232918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.450411 (E_RNA) where: Base-Base interactions energy: -450.869 where: short stacking energy: -179.702 Base-Backbone interact. energy: -0.043 local terms energy: -160.538383 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -51.329 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: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -596.728121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.728121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.068784 (E_RNA) where: Base-Base interactions energy: -433.444 where: short stacking energy: -165.238 Base-Backbone interact. energy: -0.001 local terms energy: -164.160779 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -594.311213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.311213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.626702 (E_RNA) where: Base-Base interactions energy: -434.111 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.042 local terms energy: -160.473510 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -586.848462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.848462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.176687 (E_RNA) where: Base-Base interactions energy: -426.525 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.010 local terms energy: -160.641609 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -577.675107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.675107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.070989 (E_RNA) where: Base-Base interactions energy: -422.619 where: short stacking energy: -165.677 Base-Backbone interact. energy: -0.001 local terms energy: -155.450967 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -555.912236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.912236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.887247 (E_RNA) where: Base-Base interactions energy: -415.738 where: short stacking energy: -158.286 Base-Backbone interact. energy: -0.002 local terms energy: -142.262101 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -567.391835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.391835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.657884 (E_RNA) where: Base-Base interactions energy: -424.066 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.001 local terms energy: -143.590704 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -49.017 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: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -541.856295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.856295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.051156 (E_RNA) where: Base-Base interactions energy: -403.887 where: short stacking energy: -150.385 Base-Backbone interact. energy: -0.004 local terms energy: -138.159416 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -46.275 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: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -549.056381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.056381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.902053 (E_RNA) where: Base-Base interactions energy: -401.150 where: short stacking energy: -156.586 Base-Backbone interact. energy: -0.008 local terms energy: -148.756554 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -615.571237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.571237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.843698 (E_RNA) where: Base-Base interactions energy: -442.734 where: short stacking energy: -172.390 Base-Backbone interact. energy: 0.067 local terms energy: -173.176512 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -610.837861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.837861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.033486 (E_RNA) where: Base-Base interactions energy: -448.466 where: short stacking energy: -173.963 Base-Backbone interact. energy: -0.000 local terms energy: -162.567224 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -50.455 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: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -590.144120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.144120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.347006 (E_RNA) where: Base-Base interactions energy: -444.438 where: short stacking energy: -172.230 Base-Backbone interact. energy: -0.003 local terms energy: -145.906089 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -49.205 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: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -584.158746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.158746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.391135 (E_RNA) where: Base-Base interactions energy: -424.576 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.001 local terms energy: -159.814249 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -584.258206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.258206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.650985 (E_RNA) where: Base-Base interactions energy: -428.891 where: short stacking energy: -166.812 Base-Backbone interact. energy: -0.000 local terms energy: -155.759454 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -49.451 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: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -575.731733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.731733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.274766 (E_RNA) where: Base-Base interactions energy: -431.209 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.002 local terms energy: -145.064470 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -573.004408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.004408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.402796 (E_RNA) where: Base-Base interactions energy: -423.841 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.123 local terms energy: -149.439003 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -49.429 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: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -561.220618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.220618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.546747 (E_RNA) where: Base-Base interactions energy: -421.823 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.004 local terms energy: -139.720053 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -47.515 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: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -550.308383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.308383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.630135 (E_RNA) where: Base-Base interactions energy: -413.886 where: short stacking energy: -158.054 Base-Backbone interact. energy: -0.025 local terms energy: -137.323596 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -556.742889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.742889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.468581 (E_RNA) where: Base-Base interactions energy: -408.668 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.001 local terms energy: -148.799335 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -607.917877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.917877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.324663 (E_RNA) where: Base-Base interactions energy: -442.402 where: short stacking energy: -170.622 Base-Backbone interact. energy: 0.132 local terms energy: -166.054753 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -51.666 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: 339 Temperature: 0.950000 Total energy: -603.181060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.181060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.435067 (E_RNA) where: Base-Base interactions energy: -450.062 where: short stacking energy: -175.083 Base-Backbone interact. energy: -0.003 local terms energy: -153.370001 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -50.427 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: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -593.103882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.103882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.536260 (E_RNA) where: Base-Base interactions energy: -426.936 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.000 local terms energy: -166.599711 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -50.908 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: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -607.617957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.617957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.201385 (E_RNA) where: Base-Base interactions energy: -435.560 where: short stacking energy: -171.514 Base-Backbone interact. energy: -0.361 local terms energy: -172.280280 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -50.024 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: 339 Temperature: 1.100000 Total energy: -588.021023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.021023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.310595 (E_RNA) where: Base-Base interactions energy: -429.244 where: short stacking energy: -166.842 Base-Backbone interact. energy: -0.026 local terms energy: -159.313297 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.290 (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: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -578.273736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.273736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.779416 (E_RNA) where: Base-Base interactions energy: -423.459 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.125 local terms energy: -155.195623 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -572.740860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.740860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.764140 (E_RNA) where: Base-Base interactions energy: -424.279 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.123 local terms energy: -148.362241 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -577.530972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.530972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.832074 (E_RNA) where: Base-Base interactions energy: -428.213 where: short stacking energy: -166.177 Base-Backbone interact. energy: -0.001 local terms energy: -149.617732 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -569.882997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.882997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.280655 (E_RNA) where: Base-Base interactions energy: -425.635 where: short stacking energy: -162.961 Base-Backbone interact. energy: -0.002 local terms energy: -144.644206 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -547.172980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.172980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.380079 (E_RNA) where: Base-Base interactions energy: -414.101 where: short stacking energy: -153.141 Base-Backbone interact. energy: -0.123 local terms energy: -133.156147 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -45.914 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: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -608.188739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.188739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.408659 (E_RNA) where: Base-Base interactions energy: -445.044 where: short stacking energy: -175.683 Base-Backbone interact. energy: -0.001 local terms energy: -163.364247 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -595.519694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.519694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.648838 (E_RNA) where: Base-Base interactions energy: -438.219 where: short stacking energy: -167.517 Base-Backbone interact. energy: -0.000 local terms energy: -157.429760 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -49.262 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: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -600.272016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.272016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.398076 (E_RNA) where: Base-Base interactions energy: -439.771 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.000 local terms energy: -160.626744 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -586.645120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.645120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.803552 (E_RNA) where: Base-Base interactions energy: -425.985 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.001 local terms energy: -160.817393 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -49.763 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: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -582.328173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.328173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.404570 (E_RNA) where: Base-Base interactions energy: -432.300 where: short stacking energy: -165.869 Base-Backbone interact. energy: -0.001 local terms energy: -150.103250 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -577.097883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.097883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.320559 (E_RNA) where: Base-Base interactions energy: -433.218 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.591 local terms energy: -143.511446 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -573.612311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.612311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.989760 (E_RNA) where: Base-Base interactions energy: -432.277 where: short stacking energy: -168.260 Base-Backbone interact. energy: -0.009 local terms energy: -141.704361 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -49.610 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: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -566.589690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.589690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.158697 (E_RNA) where: Base-Base interactions energy: -420.406 where: short stacking energy: -158.990 Base-Backbone interact. energy: -0.141 local terms energy: -146.611664 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -559.454617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.454617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.657133 (E_RNA) where: Base-Base interactions energy: -414.402 where: short stacking energy: -156.972 Base-Backbone interact. energy: -0.157 local terms energy: -145.098955 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -44.647 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: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -543.898549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.898549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.504732 (E_RNA) where: Base-Base interactions energy: -409.945 where: short stacking energy: -155.209 Base-Backbone interact. energy: -0.001 local terms energy: -134.559027 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -45.926 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: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -603.908063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.908063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.082268 (E_RNA) where: Base-Base interactions energy: -439.601 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.003 local terms energy: -164.478938 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -603.050091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.050091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.253522 (E_RNA) where: Base-Base interactions energy: -433.450 where: short stacking energy: -169.173 Base-Backbone interact. energy: -0.003 local terms energy: -169.800452 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -595.672692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.672692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.173801 (E_RNA) where: Base-Base interactions energy: -430.427 where: short stacking energy: -168.387 Base-Backbone interact. energy: -0.169 local terms energy: -165.577993 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -594.017823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.017823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.339746 (E_RNA) where: Base-Base interactions energy: -432.393 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.124 local terms energy: -161.822919 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -50.567 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: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -589.526267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.526267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.672074 (E_RNA) where: Base-Base interactions energy: -439.759 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.001 local terms energy: -149.912493 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -568.780936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.780936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.075073 (E_RNA) where: Base-Base interactions energy: -415.322 where: short stacking energy: -155.749 Base-Backbone interact. energy: -0.002 local terms energy: -153.751114 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -49.604 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: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -574.185600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.185600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.386084 (E_RNA) where: Base-Base interactions energy: -419.570 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.002 local terms energy: -154.814148 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -557.702680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.702680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.848838 (E_RNA) where: Base-Base interactions energy: -418.760 where: short stacking energy: -155.855 Base-Backbone interact. energy: -0.003 local terms energy: -139.085415 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -565.048147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.048147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.253165 (E_RNA) where: Base-Base interactions energy: -411.626 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.002 local terms energy: -153.625438 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -551.432804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.432804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.899313 (E_RNA) where: Base-Base interactions energy: -400.562 where: short stacking energy: -155.308 Base-Backbone interact. energy: -0.156 local terms energy: -151.353186 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -609.465235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.465235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.953892 (E_RNA) where: Base-Base interactions energy: -440.646 where: short stacking energy: -169.677 Base-Backbone interact. energy: -0.000 local terms energy: -169.307056 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -49.953 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: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -597.720135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.720135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.352439 (E_RNA) where: Base-Base interactions energy: -429.267 where: short stacking energy: -167.426 Base-Backbone interact. energy: -0.000 local terms energy: -169.085444 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -48.841 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: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -598.752121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.752121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.896279 (E_RNA) where: Base-Base interactions energy: -445.528 where: short stacking energy: -176.601 Base-Backbone interact. energy: -0.001 local terms energy: -153.367468 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -587.205886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.205886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.425478 (E_RNA) where: Base-Base interactions energy: -435.646 where: short stacking energy: -168.365 Base-Backbone interact. energy: -0.005 local terms energy: -151.774170 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -575.983311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.983311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.043498 (E_RNA) where: Base-Base interactions energy: -426.533 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.042 local terms energy: -149.468737 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -48.140 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: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -580.092208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.092208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.191269 (E_RNA) where: Base-Base interactions energy: -425.349 where: short stacking energy: -166.432 Base-Backbone interact. energy: -0.003 local terms energy: -154.839992 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -49.443 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: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -570.042155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.042155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.071746 (E_RNA) where: Base-Base interactions energy: -422.732 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.000 local terms energy: -147.339416 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -47.250 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: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -572.711665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.711665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.219938 (E_RNA) where: Base-Base interactions energy: -423.264 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.242 local terms energy: -149.714357 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -559.685535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.685535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.180195 (E_RNA) where: Base-Base interactions energy: -414.024 where: short stacking energy: -161.501 Base-Backbone interact. energy: -0.001 local terms energy: -150.159546 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.004 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -547.725513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.725513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.189161 (E_RNA) where: Base-Base interactions energy: -410.212 where: short stacking energy: -156.593 Base-Backbone interact. energy: 0.610 local terms energy: -138.586502 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -46.745 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: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -611.616397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.616397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.692598 (E_RNA) where: Base-Base interactions energy: -448.250 where: short stacking energy: -172.095 Base-Backbone interact. energy: -0.005 local terms energy: -163.437077 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -48.944 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: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -602.575008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.575008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.855224 (E_RNA) where: Base-Base interactions energy: -442.173 where: short stacking energy: -169.361 Base-Backbone interact. energy: -0.002 local terms energy: -160.680354 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -52.757 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -598.515852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.515852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.772702 (E_RNA) where: Base-Base interactions energy: -434.617 where: short stacking energy: -173.469 Base-Backbone interact. energy: -0.001 local terms energy: -164.155050 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -51.388 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: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -589.044073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.044073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.612298 (E_RNA) where: Base-Base interactions energy: -425.430 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.002 local terms energy: -164.180004 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -581.618567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.618567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.066732 (E_RNA) where: Base-Base interactions energy: -432.492 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.003 local terms energy: -149.571882 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -48.985 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: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -567.703916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.703916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.797740 (E_RNA) where: Base-Base interactions energy: -431.994 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.003 local terms energy: -136.497546 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -562.611537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.611537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.168038 (E_RNA) where: Base-Base interactions energy: -427.140 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.001 local terms energy: -136.026829 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -574.515544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.515544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.837943 (E_RNA) where: Base-Base interactions energy: -430.905 where: short stacking energy: -171.782 Base-Backbone interact. energy: -0.001 local terms energy: -143.932366 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -49.082 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: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -561.109315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.109315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.448189 (E_RNA) where: Base-Base interactions energy: -414.522 where: short stacking energy: -159.922 Base-Backbone interact. energy: -0.031 local terms energy: -150.724195 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.828 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -547.891179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.891179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.155906 (E_RNA) where: Base-Base interactions energy: -409.904 where: short stacking energy: -160.181 Base-Backbone interact. energy: -0.008 local terms energy: -138.243781 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -46.009 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: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -606.000498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.000498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.222957 (E_RNA) where: Base-Base interactions energy: -447.843 where: short stacking energy: -173.878 Base-Backbone interact. energy: -0.001 local terms energy: -158.379521 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -49.950 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: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -601.790349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.790349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.194575 (E_RNA) where: Base-Base interactions energy: -440.543 where: short stacking energy: -175.522 Base-Backbone interact. energy: -0.575 local terms energy: -161.077126 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -597.747942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.747942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.855821 (E_RNA) where: Base-Base interactions energy: -450.918 where: short stacking energy: -173.754 Base-Backbone interact. energy: -0.002 local terms energy: -146.936015 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -604.715170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.715170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.897002 (E_RNA) where: Base-Base interactions energy: -436.236 where: short stacking energy: -163.993 Base-Backbone interact. energy: -0.001 local terms energy: -168.660894 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -581.730883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.730883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.859307 (E_RNA) where: Base-Base interactions energy: -427.311 where: short stacking energy: -161.914 Base-Backbone interact. energy: -0.001 local terms energy: -154.546605 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -52.438 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -575.639935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.639935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.940048 (E_RNA) where: Base-Base interactions energy: -415.780 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.166 local terms energy: -160.210510 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -583.841405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.841405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.998370 (E_RNA) where: Base-Base interactions energy: -423.629 where: short stacking energy: -161.113 Base-Backbone interact. energy: -0.003 local terms energy: -160.366387 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -554.540220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.540220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.868728 (E_RNA) where: Base-Base interactions energy: -418.638 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.005 local terms energy: -136.226058 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -46.008 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: 344 Temperature: 1.300000 Total energy: -551.875572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.875572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.267964 (E_RNA) where: Base-Base interactions energy: -410.697 where: short stacking energy: -153.615 Base-Backbone interact. energy: -0.004 local terms energy: -141.566313 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -47.451 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: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -549.119853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.119853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.193578 (E_RNA) where: Base-Base interactions energy: -400.440 where: short stacking energy: -154.774 Base-Backbone interact. energy: -0.012 local terms energy: -150.366746 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -604.969194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.969194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.083296 (E_RNA) where: Base-Base interactions energy: -442.216 where: short stacking energy: -172.507 Base-Backbone interact. energy: -0.001 local terms energy: -162.866383 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -51.005 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: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -606.272898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.272898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.324925 (E_RNA) where: Base-Base interactions energy: -445.059 where: short stacking energy: -173.492 Base-Backbone interact. energy: -0.002 local terms energy: -161.264610 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -51.160 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: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -593.300953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.300953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.837916 (E_RNA) where: Base-Base interactions energy: -438.623 where: short stacking energy: -167.701 Base-Backbone interact. energy: -0.123 local terms energy: -155.092553 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -596.899760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.899760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.027124 (E_RNA) where: Base-Base interactions energy: -441.972 where: short stacking energy: -168.000 Base-Backbone interact. energy: -0.002 local terms energy: -155.052792 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -585.653427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.653427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.785628 (E_RNA) where: Base-Base interactions energy: -429.855 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.001 local terms energy: -155.929463 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -573.678546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.678546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.998096 (E_RNA) where: Base-Base interactions energy: -419.933 where: short stacking energy: -156.400 Base-Backbone interact. energy: -0.001 local terms energy: -154.936981 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -570.287135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.287135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.424437 (E_RNA) where: Base-Base interactions energy: -423.275 where: short stacking energy: -162.939 Base-Backbone interact. energy: -0.046 local terms energy: -148.326114 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -557.962870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.962870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.351727 (E_RNA) where: Base-Base interactions energy: -412.843 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.243 local terms energy: -145.265779 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -556.555205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.555205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.954653 (E_RNA) where: Base-Base interactions energy: -417.361 where: short stacking energy: -166.194 Base-Backbone interact. energy: -0.001 local terms energy: -140.176546 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -561.227483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.227483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.614444 (E_RNA) where: Base-Base interactions energy: -419.151 where: short stacking energy: -156.866 Base-Backbone interact. energy: -0.011 local terms energy: -142.724289 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.387 (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: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -604.248057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.248057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.704957 (E_RNA) where: Base-Base interactions energy: -439.789 where: short stacking energy: -170.208 Base-Backbone interact. energy: -0.001 local terms energy: -164.914954 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -49.175 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: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -602.331974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.331974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.504661 (E_RNA) where: Base-Base interactions energy: -441.869 where: short stacking energy: -171.948 Base-Backbone interact. energy: -0.005 local terms energy: -160.630637 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -592.969983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.969983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.160367 (E_RNA) where: Base-Base interactions energy: -433.268 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.166 local terms energy: -159.726645 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -48.448 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: 346 Temperature: 1.050000 Total energy: -590.629017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.629017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.063114 (E_RNA) where: Base-Base interactions energy: -438.204 where: short stacking energy: -172.112 Base-Backbone interact. energy: -0.003 local terms energy: -152.855627 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -46.954 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: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -579.812866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.812866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.355950 (E_RNA) where: Base-Base interactions energy: -428.000 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.002 local terms energy: -152.353219 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -587.932875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.932875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.025237 (E_RNA) where: Base-Base interactions energy: -429.461 where: short stacking energy: -163.469 Base-Backbone interact. energy: -0.002 local terms energy: -158.562217 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -49.228 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: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -579.429702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.429702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.517369 (E_RNA) where: Base-Base interactions energy: -431.412 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.001 local terms energy: -148.103978 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -570.001200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.001200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.156666 (E_RNA) where: Base-Base interactions energy: -428.263 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.002 local terms energy: -147.545677 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.654 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -553.589449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.589449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.131054 (E_RNA) where: Base-Base interactions energy: -410.055 where: short stacking energy: -157.064 Base-Backbone interact. energy: 3.287 local terms energy: -147.522310 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -554.231180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.231180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.645478 (E_RNA) where: Base-Base interactions energy: -420.459 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.004 local terms energy: -134.182455 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -46.911 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: 347 Temperature: 0.900000 Total energy: -607.089909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.089909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.133922 (E_RNA) where: Base-Base interactions energy: -441.926 where: short stacking energy: -167.881 Base-Backbone interact. energy: -0.004 local terms energy: -165.203747 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -597.297845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.297845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.695035 (E_RNA) where: Base-Base interactions energy: -444.243 where: short stacking energy: -173.153 Base-Backbone interact. energy: -0.002 local terms energy: -153.450636 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -588.480239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.480239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.611024 (E_RNA) where: Base-Base interactions energy: -437.634 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.002 local terms energy: -150.975193 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -48.639 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: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -589.166731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.166731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.292539 (E_RNA) where: Base-Base interactions energy: -426.098 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.043 local terms energy: -163.151331 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -49.049 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: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -574.382554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.382554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.738863 (E_RNA) where: Base-Base interactions energy: -420.749 where: short stacking energy: -158.546 Base-Backbone interact. energy: -0.048 local terms energy: -153.942012 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -50.489 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: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -579.892667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.892667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.688140 (E_RNA) where: Base-Base interactions energy: -420.440 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.002 local terms energy: -160.246243 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -568.685914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.685914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.937688 (E_RNA) where: Base-Base interactions energy: -428.610 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.002 local terms energy: -140.325466 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -562.352187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.352187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.761408 (E_RNA) where: Base-Base interactions energy: -413.417 where: short stacking energy: -156.688 Base-Backbone interact. energy: -0.164 local terms energy: -149.180826 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -558.801235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.801235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.875315 (E_RNA) where: Base-Base interactions energy: -411.563 where: short stacking energy: -153.761 Base-Backbone interact. energy: -0.006 local terms energy: -149.069610 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -552.960872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.960872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.139101 (E_RNA) where: Base-Base interactions energy: -407.501 where: short stacking energy: -157.692 Base-Backbone interact. energy: -0.262 local terms energy: -145.375918 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -49.199 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: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -612.330384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.330384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.448232 (E_RNA) where: Base-Base interactions energy: -448.914 where: short stacking energy: -173.512 Base-Backbone interact. energy: -0.361 local terms energy: -163.173568 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -602.052520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.052520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.296313 (E_RNA) where: Base-Base interactions energy: -438.594 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.004 local terms energy: -163.699066 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -597.617567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.617567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.788656 (E_RNA) where: Base-Base interactions energy: -444.148 where: short stacking energy: -172.414 Base-Backbone interact. energy: -0.068 local terms energy: -153.641516 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -575.682769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.682769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.776655 (E_RNA) where: Base-Base interactions energy: -427.239 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.004 local terms energy: -148.533429 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -582.314368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.314368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.504595 (E_RNA) where: Base-Base interactions energy: -421.415 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.002 local terms energy: -161.087963 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -567.227256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.227256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.311463 (E_RNA) where: Base-Base interactions energy: -425.409 where: short stacking energy: -162.808 Base-Backbone interact. energy: -0.123 local terms energy: -141.778949 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -48.552 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: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -568.489064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.489064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.263275 (E_RNA) where: Base-Base interactions energy: -418.409 where: short stacking energy: -159.460 Base-Backbone interact. energy: -0.002 local terms energy: -151.999688 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -563.125376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.125376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.702675 (E_RNA) where: Base-Base interactions energy: -423.198 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.207 local terms energy: -140.297751 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -47.664 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: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -558.402849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.402849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.614770 (E_RNA) where: Base-Base interactions energy: -416.647 where: short stacking energy: -161.804 Base-Backbone interact. energy: -0.041 local terms energy: -141.926189 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -46.582 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: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -558.383741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.383741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.524196 (E_RNA) where: Base-Base interactions energy: -420.679 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.026 local terms energy: -137.819263 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -48.765 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: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -606.909869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.909869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.997107 (E_RNA) where: Base-Base interactions energy: -444.017 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.002 local terms energy: -162.977866 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -605.480407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.480407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.690238 (E_RNA) where: Base-Base interactions energy: -444.664 where: short stacking energy: -170.101 Base-Backbone interact. energy: -0.002 local terms energy: -161.023776 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -587.796886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.796886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.232680 (E_RNA) where: Base-Base interactions energy: -426.748 where: short stacking energy: -168.093 Base-Backbone interact. energy: -0.005 local terms energy: -161.479354 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -49.209 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: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -588.487329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.487329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.679487 (E_RNA) where: Base-Base interactions energy: -436.080 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.000 local terms energy: -152.598745 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -570.231623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.231623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.629553 (E_RNA) where: Base-Base interactions energy: -423.593 where: short stacking energy: -163.495 Base-Backbone interact. energy: -0.881 local terms energy: -146.155657 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -47.167 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: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -580.281853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.281853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.422286 (E_RNA) where: Base-Base interactions energy: -433.088 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.125 local terms energy: -147.208580 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -562.123571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.123571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.297130 (E_RNA) where: Base-Base interactions energy: -416.438 where: short stacking energy: -158.198 Base-Backbone interact. energy: -0.007 local terms energy: -145.851714 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -46.642 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: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -556.096503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.096503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.304852 (E_RNA) where: Base-Base interactions energy: -412.130 where: short stacking energy: -153.076 Base-Backbone interact. energy: -0.010 local terms energy: -144.164459 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -44.504 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: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -560.749168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.749168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.913222 (E_RNA) where: Base-Base interactions energy: -411.491 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.083 local terms energy: -149.339225 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -48.630 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: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -544.851810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.851810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.997169 (E_RNA) where: Base-Base interactions energy: -404.670 where: short stacking energy: -153.521 Base-Backbone interact. energy: -0.001 local terms energy: -140.325663 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -47.572 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: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -609.256961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.256961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.507636 (E_RNA) where: Base-Base interactions energy: -442.425 where: short stacking energy: -171.820 Base-Backbone interact. energy: -0.004 local terms energy: -167.078687 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -51.247 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: 350 Temperature: 0.950000 Total energy: -601.342167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.342167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.483195 (E_RNA) where: Base-Base interactions energy: -442.534 where: short stacking energy: -169.726 Base-Backbone interact. energy: -0.001 local terms energy: -158.948690 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -49.654 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: 350 Temperature: 1.000000 Total energy: -589.178930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.178930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.392689 (E_RNA) where: Base-Base interactions energy: -432.541 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.005 local terms energy: -156.846628 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -593.304252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.304252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.473719 (E_RNA) where: Base-Base interactions energy: -432.820 where: short stacking energy: -168.835 Base-Backbone interact. energy: -0.279 local terms energy: -160.374771 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -582.071474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.071474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.533571 (E_RNA) where: Base-Base interactions energy: -431.034 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.001 local terms energy: -151.498004 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -51.074 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: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -585.315733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.315733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.422357 (E_RNA) where: Base-Base interactions energy: -436.514 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.008 local terms energy: -148.900490 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -568.271630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.271630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.482162 (E_RNA) where: Base-Base interactions energy: -417.499 where: short stacking energy: -163.272 Base-Backbone interact. energy: -0.042 local terms energy: -150.940612 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -561.251440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.251440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.008864 (E_RNA) where: Base-Base interactions energy: -418.929 where: short stacking energy: -160.043 Base-Backbone interact. energy: -0.004 local terms energy: -143.075898 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -563.021498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.021498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.275561 (E_RNA) where: Base-Base interactions energy: -418.404 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.003 local terms energy: -144.868332 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -49.465 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: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -541.307740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.307740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.383639 (E_RNA) where: Base-Base interactions energy: -387.689 where: short stacking energy: -153.890 Base-Backbone interact. energy: -0.005 local terms energy: -154.689435 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -49.159 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: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -607.638306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.638306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.939837 (E_RNA) where: Base-Base interactions energy: -441.227 where: short stacking energy: -172.373 Base-Backbone interact. energy: -0.123 local terms energy: -166.589108 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -51.164 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: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -599.273911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.273911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.329316 (E_RNA) where: Base-Base interactions energy: -436.439 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.000 local terms energy: -162.889815 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -601.889532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.889532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.935456 (E_RNA) where: Base-Base interactions energy: -444.531 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.001 local terms energy: -157.403668 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -596.570407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.570407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.616302 (E_RNA) where: Base-Base interactions energy: -446.145 where: short stacking energy: -172.039 Base-Backbone interact. energy: -0.000 local terms energy: -150.470515 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -48.700 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: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -585.445087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.445087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.716002 (E_RNA) where: Base-Base interactions energy: -426.111 where: short stacking energy: -166.823 Base-Backbone interact. energy: -0.001 local terms energy: -159.857378 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -571.292039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.292039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.800932 (E_RNA) where: Base-Base interactions energy: -417.616 where: short stacking energy: -160.254 Base-Backbone interact. energy: -0.017 local terms energy: -154.167962 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -49.888 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: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -581.350571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.350571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.935085 (E_RNA) where: Base-Base interactions energy: -428.068 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.045 local terms energy: -153.822273 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -50.004 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: 351 Temperature: 1.250000 Total energy: -554.674115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.674115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.889207 (E_RNA) where: Base-Base interactions energy: -428.023 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.004 local terms energy: -126.861987 where: bonds (distance) C4'-P energy: -12.436 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -46.165 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: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -550.993646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.993646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.338084 (E_RNA) where: Base-Base interactions energy: -397.720 where: short stacking energy: -146.478 Base-Backbone interact. energy: -0.001 local terms energy: -153.617066 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -48.537 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: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -552.725993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.725993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.928592 (E_RNA) where: Base-Base interactions energy: -415.387 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.015 local terms energy: -137.664428 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -603.484768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.484768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.513051 (E_RNA) where: Base-Base interactions energy: -439.688 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.122 local terms energy: -163.702725 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -605.766573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.766573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.933104 (E_RNA) where: Base-Base interactions energy: -441.780 where: short stacking energy: -169.029 Base-Backbone interact. energy: -0.011 local terms energy: -164.141502 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -52.280 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -601.109201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.109201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.196892 (E_RNA) where: Base-Base interactions energy: -437.384 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.002 local terms energy: -163.810633 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -593.979520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.979520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.050974 (E_RNA) where: Base-Base interactions energy: -427.652 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.002 local terms energy: -166.397429 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -49.580 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: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -582.431969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.431969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.565561 (E_RNA) where: Base-Base interactions energy: -428.906 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.001 local terms energy: -153.658509 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -582.063238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.063238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.957236 (E_RNA) where: Base-Base interactions energy: -427.876 where: short stacking energy: -169.409 Base-Backbone interact. energy: -0.001 local terms energy: -156.654893 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -53.065 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -578.213330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.213330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.535031 (E_RNA) where: Base-Base interactions energy: -430.249 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.001 local terms energy: -148.285594 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -558.839284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.839284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.061504 (E_RNA) where: Base-Base interactions energy: -420.024 where: short stacking energy: -157.986 Base-Backbone interact. energy: -0.001 local terms energy: -139.857988 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -550.765931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.765931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.994516 (E_RNA) where: Base-Base interactions energy: -412.519 where: short stacking energy: -154.511 Base-Backbone interact. energy: -0.001 local terms energy: -139.684321 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -536.777574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.777574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.991121 (E_RNA) where: Base-Base interactions energy: -405.075 where: short stacking energy: -156.301 Base-Backbone interact. energy: -0.315 local terms energy: -131.601137 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -45.756 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: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -606.457276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.457276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.501848 (E_RNA) where: Base-Base interactions energy: -442.027 where: short stacking energy: -172.546 Base-Backbone interact. energy: -0.002 local terms energy: -164.472311 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -51.957 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: 353 Temperature: 0.950000 Total energy: -604.546632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.546632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.874465 (E_RNA) where: Base-Base interactions energy: -441.972 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.000 local terms energy: -162.902117 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -595.312969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.312969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.544011 (E_RNA) where: Base-Base interactions energy: -430.046 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.000 local terms energy: -165.498244 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -49.684 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: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -592.788196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.788196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.885435 (E_RNA) where: Base-Base interactions energy: -442.565 where: short stacking energy: -168.941 Base-Backbone interact. energy: -0.000 local terms energy: -150.320300 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -49.207 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: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -584.803547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.803547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.023995 (E_RNA) where: Base-Base interactions energy: -430.194 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.002 local terms energy: -154.828149 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -50.520 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: 353 Temperature: 1.150000 Total energy: -588.091807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.091807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.355555 (E_RNA) where: Base-Base interactions energy: -434.452 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.002 local terms energy: -153.901849 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -570.144555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.144555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.689073 (E_RNA) where: Base-Base interactions energy: -421.736 where: short stacking energy: -161.710 Base-Backbone interact. energy: -0.002 local terms energy: -148.951155 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -555.427297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.427297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.707383 (E_RNA) where: Base-Base interactions energy: -414.994 where: short stacking energy: -156.258 Base-Backbone interact. energy: -0.138 local terms energy: -140.575281 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -556.659742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.659742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.813158 (E_RNA) where: Base-Base interactions energy: -416.683 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.620 local terms energy: -139.510157 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -49.105 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: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -528.597692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.597692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.093192 (E_RNA) where: Base-Base interactions energy: -401.376 where: short stacking energy: -149.463 Base-Backbone interact. energy: -0.039 local terms energy: -127.723857 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -613.314395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.314395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.557503 (E_RNA) where: Base-Base interactions energy: -439.993 where: short stacking energy: -169.400 Base-Backbone interact. energy: -0.001 local terms energy: -173.563015 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -596.873845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.873845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.262403 (E_RNA) where: Base-Base interactions energy: -439.833 where: short stacking energy: -173.095 Base-Backbone interact. energy: -0.123 local terms energy: -157.305796 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -595.765952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.765952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.862371 (E_RNA) where: Base-Base interactions energy: -439.516 where: short stacking energy: -170.520 Base-Backbone interact. energy: -0.282 local terms energy: -156.064965 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -49.774 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: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -583.247130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.247130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.333113 (E_RNA) where: Base-Base interactions energy: -433.229 where: short stacking energy: -165.400 Base-Backbone interact. energy: -0.002 local terms energy: -150.102586 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -47.237 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: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -580.758816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.758816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.479169 (E_RNA) where: Base-Base interactions energy: -422.860 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.001 local terms energy: -158.618419 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -580.241799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.241799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.306962 (E_RNA) where: Base-Base interactions energy: -429.461 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.002 local terms energy: -150.843413 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -556.500150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.500150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.022051 (E_RNA) where: Base-Base interactions energy: -414.687 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.003 local terms energy: -142.331459 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -563.223323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.223323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.304914 (E_RNA) where: Base-Base interactions energy: -417.967 where: short stacking energy: -161.074 Base-Backbone interact. energy: -0.006 local terms energy: -145.332411 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -50.000 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: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -549.026831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.026831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.782918 (E_RNA) where: Base-Base interactions energy: -405.286 where: short stacking energy: -149.421 Base-Backbone interact. energy: -0.007 local terms energy: -144.489976 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -543.723745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.723745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.916507 (E_RNA) where: Base-Base interactions energy: -410.244 where: short stacking energy: -154.341 Base-Backbone interact. energy: -0.128 local terms energy: -133.577149 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -11.198 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -607.853622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.853622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.041459 (E_RNA) where: Base-Base interactions energy: -435.766 where: short stacking energy: -165.454 Base-Backbone interact. energy: -0.122 local terms energy: -172.152894 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -49.094 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: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -606.649162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.649162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.758793 (E_RNA) where: Base-Base interactions energy: -438.546 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.001 local terms energy: -168.211506 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -595.402151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.402151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.438530 (E_RNA) where: Base-Base interactions energy: -439.283 where: short stacking energy: -173.042 Base-Backbone interact. energy: -0.001 local terms energy: -156.154068 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -598.825781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.825781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.113631 (E_RNA) where: Base-Base interactions energy: -432.477 where: short stacking energy: -168.930 Base-Backbone interact. energy: -0.001 local terms energy: -166.635851 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -578.103495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.103495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.446082 (E_RNA) where: Base-Base interactions energy: -434.967 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.001 local terms energy: -143.478196 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -572.390812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.390812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.169429 (E_RNA) where: Base-Base interactions energy: -415.563 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.004 local terms energy: -158.078875 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -562.737435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.737435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.032437 (E_RNA) where: Base-Base interactions energy: -408.961 where: short stacking energy: -154.399 Base-Backbone interact. energy: -0.239 local terms energy: -153.832456 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -49.771 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: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -563.482480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.482480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.792730 (E_RNA) where: Base-Base interactions energy: -427.689 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.001 local terms energy: -136.102659 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -556.866571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.866571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.145449 (E_RNA) where: Base-Base interactions energy: -409.444 where: short stacking energy: -151.782 Base-Backbone interact. energy: -0.001 local terms energy: -147.699707 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -47.531 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: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -542.988145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.988145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.198319 (E_RNA) where: Base-Base interactions energy: -400.842 where: short stacking energy: -150.942 Base-Backbone interact. energy: -0.000 local terms energy: -142.355734 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -48.622 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: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -603.839615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.839615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.895777 (E_RNA) where: Base-Base interactions energy: -439.097 where: short stacking energy: -169.637 Base-Backbone interact. energy: -0.003 local terms energy: -164.795501 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -602.112880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.112880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.231858 (E_RNA) where: Base-Base interactions energy: -438.847 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.001 local terms energy: -163.384300 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -50.575 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: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -594.574943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.574943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.774217 (E_RNA) where: Base-Base interactions energy: -429.136 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.001 local terms energy: -165.637063 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -587.615154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.615154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.099871 (E_RNA) where: Base-Base interactions energy: -426.278 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.006 local terms energy: -161.815974 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -584.330893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.330893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.907310 (E_RNA) where: Base-Base interactions energy: -435.879 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.008 local terms energy: -149.019537 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -583.586232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.586232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.226326 (E_RNA) where: Base-Base interactions energy: -423.453 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.001 local terms energy: -160.772077 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -577.633561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.633561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.785904 (E_RNA) where: Base-Base interactions energy: -428.188 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.000 local terms energy: -149.597901 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -559.893366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.893366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.125598 (E_RNA) where: Base-Base interactions energy: -429.602 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.002 local terms energy: -130.522001 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -50.346 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: 356 Temperature: 1.300000 Total energy: -546.497827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.497827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.909003 (E_RNA) where: Base-Base interactions energy: -412.323 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.163 local terms energy: -135.187811 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -550.232515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.232515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.348850 (E_RNA) where: Base-Base interactions energy: -409.039 where: short stacking energy: -158.101 Base-Backbone interact. energy: -0.218 local terms energy: -142.091181 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -609.400683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.400683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.557518 (E_RNA) where: Base-Base interactions energy: -434.325 where: short stacking energy: -171.031 Base-Backbone interact. energy: -0.001 local terms energy: -175.232034 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -51.206 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: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -602.626758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.626758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.998820 (E_RNA) where: Base-Base interactions energy: -440.252 where: short stacking energy: -172.032 Base-Backbone interact. energy: -0.001 local terms energy: -162.746526 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -49.305 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: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -592.828026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.828026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.938399 (E_RNA) where: Base-Base interactions energy: -429.644 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.001 local terms energy: -163.293082 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -601.013169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.013169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.119299 (E_RNA) where: Base-Base interactions energy: -436.714 where: short stacking energy: -171.492 Base-Backbone interact. energy: -0.290 local terms energy: -164.115083 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -570.233199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.233199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.605562 (E_RNA) where: Base-Base interactions energy: -418.109 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.006 local terms energy: -152.490516 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -568.641093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.641093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.892280 (E_RNA) where: Base-Base interactions energy: -423.865 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.008 local terms energy: -145.019333 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -46.554 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: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -574.842596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.842596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.997680 (E_RNA) where: Base-Base interactions energy: -419.317 where: short stacking energy: -158.159 Base-Backbone interact. energy: -0.001 local terms energy: -155.679069 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -563.852883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.852883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.223599 (E_RNA) where: Base-Base interactions energy: -415.740 where: short stacking energy: -156.425 Base-Backbone interact. energy: -0.004 local terms energy: -148.479874 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -48.012 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: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -535.742459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.742459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.217068 (E_RNA) where: Base-Base interactions energy: -395.037 where: short stacking energy: -149.281 Base-Backbone interact. energy: -0.015 local terms energy: -141.164665 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -46.751 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: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -541.723386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.723386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.439409 (E_RNA) where: Base-Base interactions energy: -398.554 where: short stacking energy: -151.471 Base-Backbone interact. energy: -0.005 local terms energy: -143.880541 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -48.515 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: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -617.364489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.364489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.513934 (E_RNA) where: Base-Base interactions energy: -450.413 where: short stacking energy: -174.399 Base-Backbone interact. energy: -0.000 local terms energy: -167.100898 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -50.938 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: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -597.141681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.141681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.411935 (E_RNA) where: Base-Base interactions energy: -432.093 where: short stacking energy: -170.500 Base-Backbone interact. energy: -0.406 local terms energy: -164.913565 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -48.465 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: 358 Temperature: 1.000000 Total energy: -598.155349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.155349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.212436 (E_RNA) where: Base-Base interactions energy: -439.182 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.213 local terms energy: -158.816720 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -594.755634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.755634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.124733 (E_RNA) where: Base-Base interactions energy: -434.374 where: short stacking energy: -169.635 Base-Backbone interact. energy: -0.004 local terms energy: -160.745975 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -590.838572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.838572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.978449 (E_RNA) where: Base-Base interactions energy: -429.971 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.244 local terms energy: -160.763971 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -567.451246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.451246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.162055 (E_RNA) where: Base-Base interactions energy: -414.979 where: short stacking energy: -158.088 Base-Backbone interact. energy: -0.001 local terms energy: -153.182275 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -48.766 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: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -567.128021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.128021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.734339 (E_RNA) where: Base-Base interactions energy: -421.139 where: short stacking energy: -160.228 Base-Backbone interact. energy: -0.001 local terms energy: -146.594546 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -566.807351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.807351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.360700 (E_RNA) where: Base-Base interactions energy: -423.254 where: short stacking energy: -161.106 Base-Backbone interact. energy: -0.125 local terms energy: -143.981171 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -544.196397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.196397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.765568 (E_RNA) where: Base-Base interactions energy: -401.538 where: short stacking energy: -147.458 Base-Backbone interact. energy: -0.002 local terms energy: -143.266380 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -535.009525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.009525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.462249 (E_RNA) where: Base-Base interactions energy: -402.956 where: short stacking energy: -154.355 Base-Backbone interact. energy: -0.168 local terms energy: -132.337469 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -49.670 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: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -611.970103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.970103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.244212 (E_RNA) where: Base-Base interactions energy: -443.766 where: short stacking energy: -171.499 Base-Backbone interact. energy: -0.001 local terms energy: -168.477349 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -602.677890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.677890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.791822 (E_RNA) where: Base-Base interactions energy: -434.521 where: short stacking energy: -169.238 Base-Backbone interact. energy: -0.000 local terms energy: -168.270693 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -599.851619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.851619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.038035 (E_RNA) where: Base-Base interactions energy: -444.454 where: short stacking energy: -174.357 Base-Backbone interact. energy: -0.002 local terms energy: -155.582436 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -50.958 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: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -593.601414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.601414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.830319 (E_RNA) where: Base-Base interactions energy: -440.526 where: short stacking energy: -172.135 Base-Backbone interact. energy: -0.123 local terms energy: -153.181332 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -587.952388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.952388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.144517 (E_RNA) where: Base-Base interactions energy: -428.218 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.001 local terms energy: -159.926068 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -50.535 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: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -581.408153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.408153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.690762 (E_RNA) where: Base-Base interactions energy: -432.635 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.000 local terms energy: -149.055070 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -49.289 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: 359 Temperature: 1.200000 Total energy: -570.573298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.573298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.892153 (E_RNA) where: Base-Base interactions energy: -425.506 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.034 local terms energy: -145.351498 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -550.128084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.128084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.600574 (E_RNA) where: Base-Base interactions energy: -424.600 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.001 local terms energy: -126.972747 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -566.933476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.933476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.150760 (E_RNA) where: Base-Base interactions energy: -423.598 where: short stacking energy: -161.487 Base-Backbone interact. energy: 0.688 local terms energy: -144.240241 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -46.680 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: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -527.372449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.372449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.096571 (E_RNA) where: Base-Base interactions energy: -391.087 where: short stacking energy: -146.350 Base-Backbone interact. energy: -0.003 local terms energy: -137.006687 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -46.499 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: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -605.341190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.341190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.465659 (E_RNA) where: Base-Base interactions energy: -448.473 where: short stacking energy: -172.677 Base-Backbone interact. energy: -0.001 local terms energy: -156.992022 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -49.442 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: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -608.244432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.244432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.326448 (E_RNA) where: Base-Base interactions energy: -443.996 where: short stacking energy: -175.588 Base-Backbone interact. energy: -0.000 local terms energy: -164.330138 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -51.673 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: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -597.081041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.081041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.223659 (E_RNA) where: Base-Base interactions energy: -433.975 where: short stacking energy: -170.572 Base-Backbone interact. energy: -0.001 local terms energy: -163.248173 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -591.459924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.459924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.871333 (E_RNA) where: Base-Base interactions energy: -425.495 where: short stacking energy: -163.865 Base-Backbone interact. energy: -0.442 local terms energy: -165.934768 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -52.301 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -585.474485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.474485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.623893 (E_RNA) where: Base-Base interactions energy: -420.963 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.042 local terms energy: -164.618916 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -50.609 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: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -579.255854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.255854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.651505 (E_RNA) where: Base-Base interactions energy: -423.117 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.158 local terms energy: -156.377180 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -48.799 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: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -544.900770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.900770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.146376 (E_RNA) where: Base-Base interactions energy: -402.495 where: short stacking energy: -150.775 Base-Backbone interact. energy: -0.124 local terms energy: -142.706826 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -44.639 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -584.956702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.956702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.263187 (E_RNA) where: Base-Base interactions energy: -433.073 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.001 local terms energy: -153.188715 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -53.123 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -553.872366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.872366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.395873 (E_RNA) where: Base-Base interactions energy: -409.995 where: short stacking energy: -150.856 Base-Backbone interact. energy: -0.002 local terms energy: -144.399352 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -46.194 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: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -541.624849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.624849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.267322 (E_RNA) where: Base-Base interactions energy: -394.305 where: short stacking energy: -142.380 Base-Backbone interact. energy: -0.002 local terms energy: -147.960282 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -47.818 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: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -613.283285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.283285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.443471 (E_RNA) where: Base-Base interactions energy: -447.546 where: short stacking energy: -171.921 Base-Backbone interact. energy: -0.004 local terms energy: -165.893253 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -51.119 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: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -608.326280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.326280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.339499 (E_RNA) where: Base-Base interactions energy: -443.438 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.000 local terms energy: -164.900869 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -604.166681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.166681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.329154 (E_RNA) where: Base-Base interactions energy: -434.463 where: short stacking energy: -168.398 Base-Backbone interact. energy: -0.004 local terms energy: -169.862333 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -590.632839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.632839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.915147 (E_RNA) where: Base-Base interactions energy: -439.774 where: short stacking energy: -169.016 Base-Backbone interact. energy: -0.003 local terms energy: -151.137751 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -49.453 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: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -582.780519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.780519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.020663 (E_RNA) where: Base-Base interactions energy: -430.960 where: short stacking energy: -164.730 Base-Backbone interact. energy: -0.059 local terms energy: -152.001385 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -48.475 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: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -573.674834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.674834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.105400 (E_RNA) where: Base-Base interactions energy: -422.262 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.396 local terms energy: -152.099551 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -578.354558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.354558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.557810 (E_RNA) where: Base-Base interactions energy: -436.010 where: short stacking energy: -171.882 Base-Backbone interact. energy: -0.012 local terms energy: -142.536132 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -559.013338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.013338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.274015 (E_RNA) where: Base-Base interactions energy: -416.638 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.001 local terms energy: -142.634412 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -46.627 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: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -554.857936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.857936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.243496 (E_RNA) where: Base-Base interactions energy: -409.891 where: short stacking energy: -160.518 Base-Backbone interact. energy: -0.019 local terms energy: -145.332621 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -536.566895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.566895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.930577 (E_RNA) where: Base-Base interactions energy: -402.597 where: short stacking energy: -152.669 Base-Backbone interact. energy: -0.006 local terms energy: -134.327218 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -48.166 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: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -605.611370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.611370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.958353 (E_RNA) where: Base-Base interactions energy: -443.784 where: short stacking energy: -173.411 Base-Backbone interact. energy: 0.230 local terms energy: -162.403912 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -617.665093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.665093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.909310 (E_RNA) where: Base-Base interactions energy: -447.719 where: short stacking energy: -173.692 Base-Backbone interact. energy: -0.059 local terms energy: -170.131545 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -600.121532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.121532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.663198 (E_RNA) where: Base-Base interactions energy: -437.428 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.000 local terms energy: -163.234713 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -589.551796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.551796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.901672 (E_RNA) where: Base-Base interactions energy: -434.973 where: short stacking energy: -166.441 Base-Backbone interact. energy: -0.076 local terms energy: -154.853568 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -48.316 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: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -580.894593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.894593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.197546 (E_RNA) where: Base-Base interactions energy: -427.607 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.006 local terms energy: -153.585476 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -569.059645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.059645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.706246 (E_RNA) where: Base-Base interactions energy: -426.828 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.001 local terms energy: -142.877076 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -576.064880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.064880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.225022 (E_RNA) where: Base-Base interactions energy: -426.983 where: short stacking energy: -160.506 Base-Backbone interact. energy: 0.230 local terms energy: -149.472170 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -556.870586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.870586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.357351 (E_RNA) where: Base-Base interactions energy: -405.268 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.001 local terms energy: -152.088883 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -565.249084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.249084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.407533 (E_RNA) where: Base-Base interactions energy: -416.733 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.018 local terms energy: -148.657041 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -48.210 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: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -507.985697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.985697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.944555 (E_RNA) where: Base-Base interactions energy: -384.537 where: short stacking energy: -141.657 Base-Backbone interact. energy: -0.053 local terms energy: -124.355214 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -601.629623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.629623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.774069 (E_RNA) where: Base-Base interactions energy: -442.449 where: short stacking energy: -171.667 Base-Backbone interact. energy: -0.001 local terms energy: -159.323892 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -610.453321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.453321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.699181 (E_RNA) where: Base-Base interactions energy: -440.220 where: short stacking energy: -171.359 Base-Backbone interact. energy: -0.001 local terms energy: -170.478561 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -48.886 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: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -593.493689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.493689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.618952 (E_RNA) where: Base-Base interactions energy: -437.095 where: short stacking energy: -169.071 Base-Backbone interact. energy: -0.000 local terms energy: -156.523650 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -51.577 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: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -584.776323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.776323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.958882 (E_RNA) where: Base-Base interactions energy: -428.641 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.596 local terms energy: -155.722120 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -572.744606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.744606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.016182 (E_RNA) where: Base-Base interactions energy: -417.619 where: short stacking energy: -154.279 Base-Backbone interact. energy: -0.004 local terms energy: -155.392735 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -49.725 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: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -587.473917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.473917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.535686 (E_RNA) where: Base-Base interactions energy: -437.192 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.000 local terms energy: -150.343127 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -49.110 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: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -572.287252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.287252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.099086 (E_RNA) where: Base-Base interactions energy: -424.076 where: short stacking energy: -171.505 Base-Backbone interact. energy: -0.123 local terms energy: -148.899636 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -568.712248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.712248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.021376 (E_RNA) where: Base-Base interactions energy: -422.259 where: short stacking energy: -160.252 Base-Backbone interact. energy: -0.007 local terms energy: -146.755168 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -547.216888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.216888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.899337 (E_RNA) where: Base-Base interactions energy: -402.875 where: short stacking energy: -159.688 Base-Backbone interact. energy: -0.299 local terms energy: -149.279012 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.554 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -509.629259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.629259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.855610 (E_RNA) where: Base-Base interactions energy: -376.429 where: short stacking energy: -142.397 Base-Backbone interact. energy: -0.669 local terms energy: -132.757723 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -44.209 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: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -610.670450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.670450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.831752 (E_RNA) where: Base-Base interactions energy: -447.718 where: short stacking energy: -175.913 Base-Backbone interact. energy: -0.001 local terms energy: -163.182079 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -598.940694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.940694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.062620 (E_RNA) where: Base-Base interactions energy: -438.359 where: short stacking energy: -169.815 Base-Backbone interact. energy: -0.003 local terms energy: -160.700814 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -585.383464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.383464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.700681 (E_RNA) where: Base-Base interactions energy: -433.470 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.051 local terms energy: -152.180158 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -585.710171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.710171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.860418 (E_RNA) where: Base-Base interactions energy: -426.150 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.001 local terms energy: -159.709523 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -50.021 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: 364 Temperature: 1.100000 Total energy: -586.788472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.788472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.328364 (E_RNA) where: Base-Base interactions energy: -438.478 where: short stacking energy: -168.796 Base-Backbone interact. energy: -0.001 local terms energy: -148.849397 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -579.336689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.336689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.520551 (E_RNA) where: Base-Base interactions energy: -426.691 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.043 local terms energy: -152.786877 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -569.239614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.239614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.339962 (E_RNA) where: Base-Base interactions energy: -424.281 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.013 local terms energy: -145.046230 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -50.019 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: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -583.431094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.431094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.813121 (E_RNA) where: Base-Base interactions energy: -432.057 where: short stacking energy: -170.206 Base-Backbone interact. energy: -0.004 local terms energy: -151.753067 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -51.836 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: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -539.205629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.205629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.258515 (E_RNA) where: Base-Base interactions energy: -399.465 where: short stacking energy: -159.342 Base-Backbone interact. energy: -0.027 local terms energy: -140.766747 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -499.154886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.154886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.506351 (E_RNA) where: Base-Base interactions energy: -378.898 where: short stacking energy: -136.721 Base-Backbone interact. energy: 3.580 local terms energy: -124.187980 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -41.794 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: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -613.005701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.005701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.113593 (E_RNA) where: Base-Base interactions energy: -443.896 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.011 local terms energy: -169.207069 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -595.622754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.622754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.984025 (E_RNA) where: Base-Base interactions energy: -438.608 where: short stacking energy: -166.919 Base-Backbone interact. energy: -0.001 local terms energy: -157.374694 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -48.239 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: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -592.562246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.562246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.750676 (E_RNA) where: Base-Base interactions energy: -433.081 where: short stacking energy: -164.098 Base-Backbone interact. energy: 0.600 local terms energy: -160.270005 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -48.056 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: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -590.558262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.558262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.260886 (E_RNA) where: Base-Base interactions energy: -436.152 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.000 local terms energy: -155.108993 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -48.073 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: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -572.351485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.351485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.497890 (E_RNA) where: Base-Base interactions energy: -430.647 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.002 local terms energy: -141.849502 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -570.472522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.472522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.577612 (E_RNA) where: Base-Base interactions energy: -424.280 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.009 local terms energy: -146.288840 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -47.602 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: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -569.792948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.792948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.001902 (E_RNA) where: Base-Base interactions energy: -427.706 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.001 local terms energy: -142.791587 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -583.619042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.619042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.824116 (E_RNA) where: Base-Base interactions energy: -429.350 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.005 local terms energy: -154.468747 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -50.502 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: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -550.645813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.645813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.147605 (E_RNA) where: Base-Base interactions energy: -408.224 where: short stacking energy: -157.924 Base-Backbone interact. energy: -0.007 local terms energy: -142.916815 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -45.916 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: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -518.538584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.538584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.424922 (E_RNA) where: Base-Base interactions energy: -403.005 where: short stacking energy: -146.358 Base-Backbone interact. energy: -0.240 local terms energy: -116.179481 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -605.862832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.862832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.079985 (E_RNA) where: Base-Base interactions energy: -444.851 where: short stacking energy: -171.351 Base-Backbone interact. energy: -0.126 local terms energy: -161.102697 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -48.440 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: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -599.055965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.055965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.236632 (E_RNA) where: Base-Base interactions energy: -443.425 where: short stacking energy: -174.442 Base-Backbone interact. energy: -0.239 local terms energy: -155.572917 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -47.692 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: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -592.780051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.780051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.979673 (E_RNA) where: Base-Base interactions energy: -443.273 where: short stacking energy: -171.386 Base-Backbone interact. energy: -0.042 local terms energy: -149.664815 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -48.529 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: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -581.097884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.097884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.316613 (E_RNA) where: Base-Base interactions energy: -427.835 where: short stacking energy: -159.108 Base-Backbone interact. energy: -0.001 local terms energy: -153.481143 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -47.979 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: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -577.622313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.622313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.908618 (E_RNA) where: Base-Base interactions energy: -426.556 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.245 local terms energy: -151.107822 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -50.234 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: 366 Temperature: 1.150000 Total energy: -573.693203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.693203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.896081 (E_RNA) where: Base-Base interactions energy: -418.908 where: short stacking energy: -159.180 Base-Backbone interact. energy: -0.002 local terms energy: -154.986435 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -49.482 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: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -581.861191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.861191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.084736 (E_RNA) where: Base-Base interactions energy: -423.228 where: short stacking energy: -166.250 Base-Backbone interact. energy: -0.012 local terms energy: -158.844866 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -556.673468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.673468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.021432 (E_RNA) where: Base-Base interactions energy: -414.228 where: short stacking energy: -154.364 Base-Backbone interact. energy: -0.011 local terms energy: -142.782436 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -555.433499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.433499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.084651 (E_RNA) where: Base-Base interactions energy: -426.805 where: short stacking energy: -164.331 Base-Backbone interact. energy: -0.612 local terms energy: -128.668383 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -527.301677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.301677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.087449 (E_RNA) where: Base-Base interactions energy: -396.705 where: short stacking energy: -153.196 Base-Backbone interact. energy: -0.017 local terms energy: -131.367331 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -605.427516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.427516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.631315 (E_RNA) where: Base-Base interactions energy: -440.366 where: short stacking energy: -164.813 Base-Backbone interact. energy: -0.001 local terms energy: -165.264456 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -52.017 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: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -595.621599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.621599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.195535 (E_RNA) where: Base-Base interactions energy: -434.602 where: short stacking energy: -170.515 Base-Backbone interact. energy: -0.343 local terms energy: -161.250709 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -592.048913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.048913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.330632 (E_RNA) where: Base-Base interactions energy: -444.241 where: short stacking energy: -173.510 Base-Backbone interact. energy: -0.650 local terms energy: -147.439561 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -51.147 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: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -582.727801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.727801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.053497 (E_RNA) where: Base-Base interactions energy: -426.298 where: short stacking energy: -162.653 Base-Backbone interact. energy: -0.212 local terms energy: -156.543247 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -590.656680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.656680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.201545 (E_RNA) where: Base-Base interactions energy: -429.600 where: short stacking energy: -163.771 Base-Backbone interact. energy: -0.280 local terms energy: -161.321298 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -50.285 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: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -574.221801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.221801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.537318 (E_RNA) where: Base-Base interactions energy: -432.574 where: short stacking energy: -166.561 Base-Backbone interact. energy: 0.896 local terms energy: -142.858831 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -48.678 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: 367 Temperature: 1.200000 Total energy: -572.019144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.019144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.389112 (E_RNA) where: Base-Base interactions energy: -430.850 where: short stacking energy: -166.842 Base-Backbone interact. energy: -0.001 local terms energy: -141.537996 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -51.516 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: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -559.657051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.657051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.138789 (E_RNA) where: Base-Base interactions energy: -411.626 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.217 local terms energy: -148.296268 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -49.422 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: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -554.076456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.076456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.449905 (E_RNA) where: Base-Base interactions energy: -421.089 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.013 local terms energy: -133.347917 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -46.729 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: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -545.784370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.784370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.961224 (E_RNA) where: Base-Base interactions energy: -403.858 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.001 local terms energy: -142.102200 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -46.769 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: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -611.549024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.549024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.590781 (E_RNA) where: Base-Base interactions energy: -444.706 where: short stacking energy: -171.056 Base-Backbone interact. energy: -0.004 local terms energy: -166.880114 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -51.090 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: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -607.484416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.484416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.625244 (E_RNA) where: Base-Base interactions energy: -438.454 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.003 local terms energy: -169.168657 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -51.245 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: 368 Temperature: 1.000000 Total energy: -585.046493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.046493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.290159 (E_RNA) where: Base-Base interactions energy: -427.727 where: short stacking energy: -165.964 Base-Backbone interact. energy: -0.001 local terms energy: -157.562863 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -586.845307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.845307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.228883 (E_RNA) where: Base-Base interactions energy: -434.473 where: short stacking energy: -165.853 Base-Backbone interact. energy: 0.677 local terms energy: -153.432580 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -50.636 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: 368 Temperature: 1.100000 Total energy: -580.249621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.249621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.744265 (E_RNA) where: Base-Base interactions energy: -426.209 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.001 local terms energy: -154.864264 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -566.813675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.813675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.065455 (E_RNA) where: Base-Base interactions energy: -417.282 where: short stacking energy: -155.017 Base-Backbone interact. energy: -0.181 local terms energy: -149.603254 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -576.945292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.945292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.338945 (E_RNA) where: Base-Base interactions energy: -436.569 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.001 local terms energy: -140.768602 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -551.790534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.790534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.173075 (E_RNA) where: Base-Base interactions energy: -410.261 where: short stacking energy: -160.817 Base-Backbone interact. energy: 0.927 local terms energy: -142.839000 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -555.298766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.298766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.800161 (E_RNA) where: Base-Base interactions energy: -414.893 where: short stacking energy: -159.680 Base-Backbone interact. energy: -0.016 local terms energy: -140.891428 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -541.276696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.276696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.936011 (E_RNA) where: Base-Base interactions energy: -406.603 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.001 local terms energy: -135.537861 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -614.718978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.718978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.840256 (E_RNA) where: Base-Base interactions energy: -451.169 where: short stacking energy: -171.862 Base-Backbone interact. energy: -0.413 local terms energy: -163.258201 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -51.046 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: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -609.795271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.795271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.845527 (E_RNA) where: Base-Base interactions energy: -444.858 where: short stacking energy: -171.483 Base-Backbone interact. energy: -0.001 local terms energy: -164.986372 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -587.277979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.277979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.728314 (E_RNA) where: Base-Base interactions energy: -428.844 where: short stacking energy: -165.301 Base-Backbone interact. energy: -0.001 local terms energy: -158.884087 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -581.032404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.032404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.394707 (E_RNA) where: Base-Base interactions energy: -421.580 where: short stacking energy: -161.195 Base-Backbone interact. energy: -0.004 local terms energy: -159.810798 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -48.458 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: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -587.109076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.109076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.200733 (E_RNA) where: Base-Base interactions energy: -430.212 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.001 local terms energy: -156.988090 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -49.345 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: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -577.408739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.408739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.642755 (E_RNA) where: Base-Base interactions energy: -420.316 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.004 local terms energy: -157.322201 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -572.031644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.031644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.277038 (E_RNA) where: Base-Base interactions energy: -423.053 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.289 local terms energy: -152.445171 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.510 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -566.307429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.307429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.498810 (E_RNA) where: Base-Base interactions energy: -421.491 where: short stacking energy: -158.715 Base-Backbone interact. energy: -0.001 local terms energy: -145.068894 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -545.327835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.327835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.979423 (E_RNA) where: Base-Base interactions energy: -412.383 where: short stacking energy: -155.577 Base-Backbone interact. energy: -0.003 local terms energy: -133.593203 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -47.590 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: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -513.771496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.771496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.142092 (E_RNA) where: Base-Base interactions energy: -390.969 where: short stacking energy: -141.504 Base-Backbone interact. energy: -0.002 local terms energy: -123.853596 where: bonds (distance) C4'-P energy: -6.564 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -618.444325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.444325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.572534 (E_RNA) where: Base-Base interactions energy: -449.728 where: short stacking energy: -171.340 Base-Backbone interact. energy: -0.122 local terms energy: -168.946675 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -607.488366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.488366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.884623 (E_RNA) where: Base-Base interactions energy: -446.631 where: short stacking energy: -173.277 Base-Backbone interact. energy: -0.003 local terms energy: -161.250457 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -592.566491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.566491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.802291 (E_RNA) where: Base-Base interactions energy: -432.542 where: short stacking energy: -167.448 Base-Backbone interact. energy: -0.009 local terms energy: -160.250817 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -573.040047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.040047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.293274 (E_RNA) where: Base-Base interactions energy: -429.517 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.043 local terms energy: -143.733596 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -588.389343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.389343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.505712 (E_RNA) where: Base-Base interactions energy: -426.600 where: short stacking energy: -164.877 Base-Backbone interact. energy: -0.123 local terms energy: -161.782444 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -49.481 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: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -583.145091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.145091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.214794 (E_RNA) where: Base-Base interactions energy: -427.920 where: short stacking energy: -171.387 Base-Backbone interact. energy: -0.066 local terms energy: -155.228311 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -558.579064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.579064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.199704 (E_RNA) where: Base-Base interactions energy: -416.279 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.003 local terms energy: -142.917532 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -572.520323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.520323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.807774 (E_RNA) where: Base-Base interactions energy: -425.835 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.000 local terms energy: -148.140644 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -525.157430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.157430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.511237 (E_RNA) where: Base-Base interactions energy: -400.740 where: short stacking energy: -147.707 Base-Backbone interact. energy: -0.008 local terms energy: -128.992905 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.230 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -539.344407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.344407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.675370 (E_RNA) where: Base-Base interactions energy: -397.360 where: short stacking energy: -151.399 Base-Backbone interact. energy: -0.005 local terms energy: -142.310726 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -48.084 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: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -605.239618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.239618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.635724 (E_RNA) where: Base-Base interactions energy: -440.202 where: short stacking energy: -173.827 Base-Backbone interact. energy: -0.019 local terms energy: -165.414801 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -600.998096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.998096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.278068 (E_RNA) where: Base-Base interactions energy: -435.373 where: short stacking energy: -168.584 Base-Backbone interact. energy: -0.123 local terms energy: -165.782419 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -596.846887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.846887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.093339 (E_RNA) where: Base-Base interactions energy: -435.622 where: short stacking energy: -170.297 Base-Backbone interact. energy: -0.000 local terms energy: -161.471075 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -597.831656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.831656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.942578 (E_RNA) where: Base-Base interactions energy: -442.417 where: short stacking energy: -169.746 Base-Backbone interact. energy: -0.001 local terms energy: -155.524344 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -571.080364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.080364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.202749 (E_RNA) where: Base-Base interactions energy: -423.384 where: short stacking energy: -159.256 Base-Backbone interact. energy: -0.004 local terms energy: -147.814307 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -578.019346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.019346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.314455 (E_RNA) where: Base-Base interactions energy: -416.637 where: short stacking energy: -160.578 Base-Backbone interact. energy: -0.364 local terms energy: -161.313172 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -46.928 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: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -569.854397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.854397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.374579 (E_RNA) where: Base-Base interactions energy: -430.812 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.002 local terms energy: -139.560628 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -566.891636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.891636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.445281 (E_RNA) where: Base-Base interactions energy: -419.859 where: short stacking energy: -160.614 Base-Backbone interact. energy: -0.007 local terms energy: -149.644253 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.065 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -548.896272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.896272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.096669 (E_RNA) where: Base-Base interactions energy: -405.292 where: short stacking energy: -154.323 Base-Backbone interact. energy: -0.002 local terms energy: -143.803226 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -49.430 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: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -541.582908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.582908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.420804 (E_RNA) where: Base-Base interactions energy: -399.749 where: short stacking energy: -155.862 Base-Backbone interact. energy: -0.086 local terms energy: -142.585804 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -46.770 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: 372 Temperature: 0.900000 Total energy: -606.791130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.791130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.155892 (E_RNA) where: Base-Base interactions energy: -436.140 where: short stacking energy: -165.987 Base-Backbone interact. energy: -0.578 local terms energy: -170.437744 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -594.807325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.807325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.928138 (E_RNA) where: Base-Base interactions energy: -440.168 where: short stacking energy: -173.137 Base-Backbone interact. energy: -0.007 local terms energy: -154.752498 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -48.977 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: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -612.832872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.832872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.939447 (E_RNA) where: Base-Base interactions energy: -439.251 where: short stacking energy: -171.301 Base-Backbone interact. energy: -0.001 local terms energy: -173.687830 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -53.545 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -592.333780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.333780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.650910 (E_RNA) where: Base-Base interactions energy: -426.815 where: short stacking energy: -165.983 Base-Backbone interact. energy: -0.004 local terms energy: -165.831878 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -579.889686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.889686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.040036 (E_RNA) where: Base-Base interactions energy: -429.679 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.042 local terms energy: -150.319192 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -565.274575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.274575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.319118 (E_RNA) where: Base-Base interactions energy: -425.300 where: short stacking energy: -165.355 Base-Backbone interact. energy: -0.001 local terms energy: -140.017448 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -13.675 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -47.819 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: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -576.682062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.682062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.900025 (E_RNA) where: Base-Base interactions energy: -424.163 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.002 local terms energy: -152.735487 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -560.001806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.001806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.335687 (E_RNA) where: Base-Base interactions energy: -417.946 where: short stacking energy: -162.450 Base-Backbone interact. energy: -0.334 local terms energy: -142.055835 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -557.790545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.790545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.919709 (E_RNA) where: Base-Base interactions energy: -419.259 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.005 local terms energy: -138.676416 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -538.098143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.098143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.517594 (E_RNA) where: Base-Base interactions energy: -393.562 where: short stacking energy: -145.688 Base-Backbone interact. energy: -0.002 local terms energy: -144.954285 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -48.474 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: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -609.378463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.378463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.557309 (E_RNA) where: Base-Base interactions energy: -443.735 where: short stacking energy: -172.305 Base-Backbone interact. energy: 0.554 local terms energy: -166.375833 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -50.349 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: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -605.590849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.590849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.938383 (E_RNA) where: Base-Base interactions energy: -437.006 where: short stacking energy: -172.928 Base-Backbone interact. energy: -0.004 local terms energy: -168.927632 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -51.120 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: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -596.139447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.139447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.274614 (E_RNA) where: Base-Base interactions energy: -439.986 where: short stacking energy: -172.682 Base-Backbone interact. energy: -0.001 local terms energy: -157.542252 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -585.215715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.215715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.641980 (E_RNA) where: Base-Base interactions energy: -421.872 where: short stacking energy: -165.254 Base-Backbone interact. energy: 1.330 local terms energy: -165.100163 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -597.381062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.381062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.711278 (E_RNA) where: Base-Base interactions energy: -438.418 where: short stacking energy: -170.862 Base-Backbone interact. energy: -0.038 local terms energy: -159.255675 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -576.420508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.420508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.669325 (E_RNA) where: Base-Base interactions energy: -433.100 where: short stacking energy: -167.215 Base-Backbone interact. energy: -0.001 local terms energy: -143.568514 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -47.961 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: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -555.424991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.424991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.970917 (E_RNA) where: Base-Base interactions energy: -409.612 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.011 local terms energy: -146.348442 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -558.128958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.128958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.618237 (E_RNA) where: Base-Base interactions energy: -416.317 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.162 local terms energy: -142.138392 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -566.921156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.921156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.125522 (E_RNA) where: Base-Base interactions energy: -423.647 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.008 local terms energy: -143.470942 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -532.910754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.910754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.284089 (E_RNA) where: Base-Base interactions energy: -410.992 where: short stacking energy: -152.816 Base-Backbone interact. energy: -0.003 local terms energy: -122.699307 where: bonds (distance) C4'-P energy: -11.820 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -615.359213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.359213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.850087 (E_RNA) where: Base-Base interactions energy: -446.472 where: short stacking energy: -174.731 Base-Backbone interact. energy: -0.000 local terms energy: -169.377376 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -601.162630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.162630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.400158 (E_RNA) where: Base-Base interactions energy: -442.669 where: short stacking energy: -171.145 Base-Backbone interact. energy: -0.002 local terms energy: -158.729321 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -51.131 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: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -593.322790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.322790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.470353 (E_RNA) where: Base-Base interactions energy: -440.084 where: short stacking energy: -171.911 Base-Backbone interact. energy: -0.004 local terms energy: -153.382465 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -50.256 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: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -589.533795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.533795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.849359 (E_RNA) where: Base-Base interactions energy: -435.392 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.001 local terms energy: -154.456780 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -589.067119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.067119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.491085 (E_RNA) where: Base-Base interactions energy: -431.026 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.291 local terms energy: -158.174647 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -52.251 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: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -575.464411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.464411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.691442 (E_RNA) where: Base-Base interactions energy: -423.948 where: short stacking energy: -164.818 Base-Backbone interact. energy: 0.004 local terms energy: -151.747475 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -49.712 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: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -564.660520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.660520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.976651 (E_RNA) where: Base-Base interactions energy: -414.660 where: short stacking energy: -158.426 Base-Backbone interact. energy: -0.002 local terms energy: -150.315307 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -556.938554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.938554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.168247 (E_RNA) where: Base-Base interactions energy: -423.976 where: short stacking energy: -166.686 Base-Backbone interact. energy: -0.241 local terms energy: -132.952083 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -47.381 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: 374 Temperature: 1.300000 Total energy: -563.853516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.853516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.053086 (E_RNA) where: Base-Base interactions energy: -411.131 where: short stacking energy: -156.266 Base-Backbone interact. energy: -0.631 local terms energy: -152.291024 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -49.884 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: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -539.882185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.882185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.690851 (E_RNA) where: Base-Base interactions energy: -402.064 where: short stacking energy: -157.241 Base-Backbone interact. energy: -0.003 local terms energy: -138.623344 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -611.577092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.577092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.671264 (E_RNA) where: Base-Base interactions energy: -443.564 where: short stacking energy: -173.362 Base-Backbone interact. energy: -0.000 local terms energy: -168.106989 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -601.391488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.391488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.719518 (E_RNA) where: Base-Base interactions energy: -439.540 where: short stacking energy: -172.021 Base-Backbone interact. energy: -0.362 local terms energy: -161.817885 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -595.774903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.774903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.118976 (E_RNA) where: Base-Base interactions energy: -431.209 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.001 local terms energy: -164.908525 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -49.931 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: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -586.321135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.321135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.690897 (E_RNA) where: Base-Base interactions energy: -431.626 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.025 local terms energy: -155.039540 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -48.391 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: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -586.532635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.532635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.709331 (E_RNA) where: Base-Base interactions energy: -435.141 where: short stacking energy: -169.438 Base-Backbone interact. energy: -0.005 local terms energy: -151.563351 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -574.282020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.282020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.701286 (E_RNA) where: Base-Base interactions energy: -419.351 where: short stacking energy: -160.196 Base-Backbone interact. energy: -0.003 local terms energy: -155.347240 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -47.564 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: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -574.826742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.826742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.262077 (E_RNA) where: Base-Base interactions energy: -420.571 where: short stacking energy: -161.747 Base-Backbone interact. energy: -0.002 local terms energy: -154.688594 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -49.875 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: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -553.017383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.017383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.262214 (E_RNA) where: Base-Base interactions energy: -416.951 where: short stacking energy: -162.984 Base-Backbone interact. energy: -0.004 local terms energy: -136.307093 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -552.814315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.814315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.155577 (E_RNA) where: Base-Base interactions energy: -421.794 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.001 local terms energy: -133.639427 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -11.168 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.279 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -521.504093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.504093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.062525 (E_RNA) where: Base-Base interactions energy: -383.933 where: short stacking energy: -146.172 Base-Backbone interact. energy: -0.036 local terms energy: -139.278902 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -607.537200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.537200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.999246 (E_RNA) where: Base-Base interactions energy: -441.799 where: short stacking energy: -173.303 Base-Backbone interact. energy: -0.001 local terms energy: -166.199090 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -49.821 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: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -609.212081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.212081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.476663 (E_RNA) where: Base-Base interactions energy: -444.886 where: short stacking energy: -171.989 Base-Backbone interact. energy: -0.001 local terms energy: -164.589436 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -598.612291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.612291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.716104 (E_RNA) where: Base-Base interactions energy: -432.846 where: short stacking energy: -166.850 Base-Backbone interact. energy: -0.005 local terms energy: -165.865897 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -47.926 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: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -594.640734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.640734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.967779 (E_RNA) where: Base-Base interactions energy: -435.689 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.122 local terms energy: -159.156603 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -50.712 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: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -592.003487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.003487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.073372 (E_RNA) where: Base-Base interactions energy: -433.393 where: short stacking energy: -164.942 Base-Backbone interact. energy: -0.002 local terms energy: -158.677786 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -51.155 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: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -582.415638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.415638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.949153 (E_RNA) where: Base-Base interactions energy: -424.739 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.001 local terms energy: -158.209226 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -570.242527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.242527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.515100 (E_RNA) where: Base-Base interactions energy: -427.908 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.003 local terms energy: -142.604343 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -49.944 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: 376 Temperature: 1.250000 Total energy: -553.924343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.924343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.210116 (E_RNA) where: Base-Base interactions energy: -415.949 where: short stacking energy: -154.174 Base-Backbone interact. energy: -0.002 local terms energy: -138.259496 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -45.912 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: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -531.458433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.458433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.657505 (E_RNA) where: Base-Base interactions energy: -404.217 where: short stacking energy: -153.225 Base-Backbone interact. energy: -0.005 local terms energy: -127.434972 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -44.599 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: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -531.085274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.085274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.718671 (E_RNA) where: Base-Base interactions energy: -385.854 where: short stacking energy: -150.367 Base-Backbone interact. energy: -0.047 local terms energy: -145.817707 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -48.361 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: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -613.187923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.187923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.460323 (E_RNA) where: Base-Base interactions energy: -440.402 where: short stacking energy: -176.586 Base-Backbone interact. energy: -0.001 local terms energy: -173.146170 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -598.183300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.183300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.229856 (E_RNA) where: Base-Base interactions energy: -433.451 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.044 local terms energy: -164.734906 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -48.864 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: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -597.946676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.946676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.456686 (E_RNA) where: Base-Base interactions energy: -432.005 where: short stacking energy: -174.127 Base-Backbone interact. energy: -0.124 local terms energy: -166.328118 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -588.092257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.092257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.508714 (E_RNA) where: Base-Base interactions energy: -432.228 where: short stacking energy: -167.126 Base-Backbone interact. energy: -0.002 local terms energy: -156.278966 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -578.958104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.958104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.487664 (E_RNA) where: Base-Base interactions energy: -424.621 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.001 local terms energy: -154.864943 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -50.350 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: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -582.664589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.664589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.404679 (E_RNA) where: Base-Base interactions energy: -431.259 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.064 local terms energy: -152.081853 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -49.826 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: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -573.851033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.851033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.124494 (E_RNA) where: Base-Base interactions energy: -425.018 where: short stacking energy: -162.338 Base-Backbone interact. energy: -0.004 local terms energy: -149.102380 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -50.604 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: 377 Temperature: 1.250000 Total energy: -558.492264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.492264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.748450 (E_RNA) where: Base-Base interactions energy: -430.134 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.042 local terms energy: -128.572560 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -44.343 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: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -531.280518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.280518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.116943 (E_RNA) where: Base-Base interactions energy: -391.724 where: short stacking energy: -148.902 Base-Backbone interact. energy: -0.058 local terms energy: -140.335098 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.836 (S_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: 377 Temperature: 1.350000 Total energy: -526.498838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.498838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.930659 (E_RNA) where: Base-Base interactions energy: -400.804 where: short stacking energy: -153.029 Base-Backbone interact. energy: -0.072 local terms energy: -126.055047 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -48.601 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: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -607.198663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.198663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.351649 (E_RNA) where: Base-Base interactions energy: -444.039 where: short stacking energy: -176.087 Base-Backbone interact. energy: -0.000 local terms energy: -163.312300 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -605.804675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.804675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.047849 (E_RNA) where: Base-Base interactions energy: -441.820 where: short stacking energy: -170.172 Base-Backbone interact. energy: -0.000 local terms energy: -164.670673 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -596.810648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.810648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.040940 (E_RNA) where: Base-Base interactions energy: -430.453 where: short stacking energy: -166.298 Base-Backbone interact. energy: -0.002 local terms energy: -166.585908 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -52.205 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: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -612.557482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.557482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.014772 (E_RNA) where: Base-Base interactions energy: -449.352 where: short stacking energy: -172.793 Base-Backbone interact. energy: -0.002 local terms energy: -163.660387 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -587.450966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.450966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.619585 (E_RNA) where: Base-Base interactions energy: -432.600 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.001 local terms energy: -155.019058 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -49.256 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: 378 Temperature: 1.150000 Total energy: -570.718065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.718065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.262546 (E_RNA) where: Base-Base interactions energy: -416.447 where: short stacking energy: -159.993 Base-Backbone interact. energy: -0.033 local terms energy: -154.781940 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -581.663045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.663045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.875541 (E_RNA) where: Base-Base interactions energy: -429.250 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.156 local terms energy: -152.468979 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -48.888 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: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -566.866672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.866672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.097172 (E_RNA) where: Base-Base interactions energy: -422.968 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.007 local terms energy: -144.122752 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -48.036 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: 378 Temperature: 1.300000 Total energy: -543.239443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.239443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.722302 (E_RNA) where: Base-Base interactions energy: -407.582 where: short stacking energy: -155.665 Base-Backbone interact. energy: -0.001 local terms energy: -136.735941 where: bonds (distance) C4'-P energy: -4.988 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -521.639552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.639552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.990684 (E_RNA) where: Base-Base interactions energy: -398.198 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.001 local terms energy: -124.274690 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -612.544438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.544438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.609948 (E_RNA) where: Base-Base interactions energy: -445.419 where: short stacking energy: -178.635 Base-Backbone interact. energy: -0.289 local terms energy: -166.901360 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -52.637 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -613.443153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.443153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.515812 (E_RNA) where: Base-Base interactions energy: -444.571 where: short stacking energy: -169.822 Base-Backbone interact. energy: -0.122 local terms energy: -168.822960 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -594.089842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.089842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.335489 (E_RNA) where: Base-Base interactions energy: -439.046 where: short stacking energy: -168.463 Base-Backbone interact. energy: -0.041 local terms energy: -155.248481 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -51.395 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: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -590.683999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.683999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.834244 (E_RNA) where: Base-Base interactions energy: -432.353 where: short stacking energy: -167.124 Base-Backbone interact. energy: -0.001 local terms energy: -158.479975 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -48.021 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: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -585.994554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.994554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.517431 (E_RNA) where: Base-Base interactions energy: -427.324 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.004 local terms energy: -159.190079 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -47.809 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: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -579.301588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.301588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.520270 (E_RNA) where: Base-Base interactions energy: -425.471 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.001 local terms energy: -154.047859 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -50.726 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: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -567.883085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.883085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.962500 (E_RNA) where: Base-Base interactions energy: -416.107 where: short stacking energy: -153.298 Base-Backbone interact. energy: -0.043 local terms energy: -151.812521 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -47.434 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: 379 Temperature: 1.250000 Total energy: -556.390235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.390235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.696492 (E_RNA) where: Base-Base interactions energy: -420.143 where: short stacking energy: -160.455 Base-Backbone interact. energy: -0.023 local terms energy: -136.530626 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -49.177 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: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -556.671113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.671113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.709074 (E_RNA) where: Base-Base interactions energy: -416.737 where: short stacking energy: -154.846 Base-Backbone interact. energy: -0.124 local terms energy: -139.848104 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -48.185 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: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -529.442721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.442721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.113639 (E_RNA) where: Base-Base interactions energy: -392.224 where: short stacking energy: -155.766 Base-Backbone interact. energy: -0.002 local terms energy: -138.387591 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -608.570940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.570940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.735077 (E_RNA) where: Base-Base interactions energy: -454.150 where: short stacking energy: -175.179 Base-Backbone interact. energy: -0.172 local terms energy: -154.412717 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -49.903 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: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -607.299246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.299246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.571480 (E_RNA) where: Base-Base interactions energy: -444.305 where: short stacking energy: -175.065 Base-Backbone interact. energy: -0.000 local terms energy: -163.266486 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -50.993 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: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -599.106993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.106993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.259261 (E_RNA) where: Base-Base interactions energy: -438.597 where: short stacking energy: -172.981 Base-Backbone interact. energy: -0.001 local terms energy: -160.661332 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -49.204 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: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -588.366429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.366429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.512564 (E_RNA) where: Base-Base interactions energy: -434.040 where: short stacking energy: -164.209 Base-Backbone interact. energy: 0.543 local terms energy: -155.014773 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -587.186830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.186830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.426331 (E_RNA) where: Base-Base interactions energy: -424.882 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.212 local terms energy: -162.332915 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -49.053 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: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -576.633302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.633302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.293737 (E_RNA) where: Base-Base interactions energy: -432.349 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.050 local terms energy: -144.894961 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -49.051 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: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -571.186407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.186407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.793086 (E_RNA) where: Base-Base interactions energy: -425.277 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.001 local terms energy: -146.514660 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -557.195032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.195032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.481609 (E_RNA) where: Base-Base interactions energy: -417.434 where: short stacking energy: -161.886 Base-Backbone interact. energy: -0.008 local terms energy: -140.641742 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -571.086518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.086518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.379311 (E_RNA) where: Base-Base interactions energy: -422.421 where: short stacking energy: -160.019 Base-Backbone interact. energy: -0.001 local terms energy: -148.957783 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -48.426 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: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -539.164024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.164024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.423618 (E_RNA) where: Base-Base interactions energy: -402.859 where: short stacking energy: -148.413 Base-Backbone interact. energy: -0.009 local terms energy: -136.556075 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -49.516 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: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -611.735118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.735118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.889703 (E_RNA) where: Base-Base interactions energy: -441.489 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.008 local terms energy: -170.393239 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -52.362 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: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -605.487104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.487104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.742328 (E_RNA) where: Base-Base interactions energy: -438.005 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.043 local terms energy: -167.694480 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -51.501 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: 381 Temperature: 1.000000 Total energy: -599.138336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.138336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.289462 (E_RNA) where: Base-Base interactions energy: -429.636 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.001 local terms energy: -169.651862 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -595.023383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.023383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.307357 (E_RNA) where: Base-Base interactions energy: -437.536 where: short stacking energy: -171.022 Base-Backbone interact. energy: -0.157 local terms energy: -159.246648 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -580.337984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.337984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.693175 (E_RNA) where: Base-Base interactions energy: -436.322 where: short stacking energy: -168.933 Base-Backbone interact. energy: -0.043 local terms energy: -144.328089 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -575.661027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.661027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.950749 (E_RNA) where: Base-Base interactions energy: -423.166 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.642 local terms energy: -152.142682 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -49.694 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: 381 Temperature: 1.200000 Total energy: -571.999344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.999344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.451275 (E_RNA) where: Base-Base interactions energy: -425.428 where: short stacking energy: -165.752 Base-Backbone interact. energy: -0.001 local terms energy: -150.854218 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.832 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -550.705385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.705385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.256963 (E_RNA) where: Base-Base interactions energy: -420.200 where: short stacking energy: -161.242 Base-Backbone interact. energy: -0.004 local terms energy: -131.053644 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -8.895 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -564.869758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.869758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.166390 (E_RNA) where: Base-Base interactions energy: -425.365 where: short stacking energy: -161.673 Base-Backbone interact. energy: -0.001 local terms energy: -139.800181 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -535.713769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.713769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.915808 (E_RNA) where: Base-Base interactions energy: -400.711 where: short stacking energy: -146.905 Base-Backbone interact. energy: -0.043 local terms energy: -136.223563 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -605.654791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.654791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.885784 (E_RNA) where: Base-Base interactions energy: -443.390 where: short stacking energy: -170.414 Base-Backbone interact. energy: -0.001 local terms energy: -162.494880 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -604.077868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.077868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.181320 (E_RNA) where: Base-Base interactions energy: -441.966 where: short stacking energy: -173.265 Base-Backbone interact. energy: -0.033 local terms energy: -162.182909 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -52.346 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: 382 Temperature: 1.000000 Total energy: -592.235076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.235076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.607822 (E_RNA) where: Base-Base interactions energy: -433.538 where: short stacking energy: -170.995 Base-Backbone interact. energy: -0.037 local terms energy: -159.468891 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -594.210130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.210130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.669550 (E_RNA) where: Base-Base interactions energy: -441.341 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.001 local terms energy: -153.327707 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -51.503 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: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -582.529518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.529518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.780399 (E_RNA) where: Base-Base interactions energy: -429.747 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.289 local terms energy: -152.744126 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -48.885 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: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -580.224121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.224121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.773301 (E_RNA) where: Base-Base interactions energy: -425.658 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.048 local terms energy: -155.067530 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -49.788 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: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -556.033467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.033467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.280879 (E_RNA) where: Base-Base interactions energy: -413.977 where: short stacking energy: -158.400 Base-Backbone interact. energy: -0.000 local terms energy: -142.303245 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -571.537141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.537141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.640666 (E_RNA) where: Base-Base interactions energy: -432.625 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.003 local terms energy: -139.524816 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -550.778850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.778850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.123142 (E_RNA) where: Base-Base interactions energy: -414.438 where: short stacking energy: -152.551 Base-Backbone interact. energy: -0.004 local terms energy: -136.815697 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -545.783754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.783754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.194968 (E_RNA) where: Base-Base interactions energy: -409.080 where: short stacking energy: -151.594 Base-Backbone interact. energy: -0.002 local terms energy: -137.113220 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -45.173 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: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -607.556301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.556301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.636329 (E_RNA) where: Base-Base interactions energy: -449.985 where: short stacking energy: -174.681 Base-Backbone interact. energy: -0.003 local terms energy: -157.648609 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -595.337971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.337971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.468890 (E_RNA) where: Base-Base interactions energy: -435.448 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.123 local terms energy: -159.897943 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -47.574 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: 383 Temperature: 1.000000 Total energy: -593.907486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.907486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.180179 (E_RNA) where: Base-Base interactions energy: -442.295 where: short stacking energy: -172.434 Base-Backbone interact. energy: -0.001 local terms energy: -152.592052 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -588.383706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.383706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.712623 (E_RNA) where: Base-Base interactions energy: -426.796 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.003 local terms energy: -161.913797 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -47.009 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: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -597.379465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.379465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.788898 (E_RNA) where: Base-Base interactions energy: -431.692 where: short stacking energy: -167.623 Base-Backbone interact. energy: -0.280 local terms energy: -165.816836 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -568.512503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.512503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.813853 (E_RNA) where: Base-Base interactions energy: -412.649 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.587 local terms energy: -155.578060 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -559.033676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.033676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.223293 (E_RNA) where: Base-Base interactions energy: -416.779 where: short stacking energy: -156.661 Base-Backbone interact. energy: -0.001 local terms energy: -144.026892 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -551.695004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.695004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.998460 (E_RNA) where: Base-Base interactions energy: -409.785 where: short stacking energy: -158.184 Base-Backbone interact. energy: 0.251 local terms energy: -142.464627 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -570.808261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.808261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.935868 (E_RNA) where: Base-Base interactions energy: -423.025 where: short stacking energy: -161.788 Base-Backbone interact. energy: -0.000 local terms energy: -149.170284 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -538.933392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.933392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.504702 (E_RNA) where: Base-Base interactions energy: -408.697 where: short stacking energy: -156.121 Base-Backbone interact. energy: -0.218 local terms energy: -130.589679 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -600.121752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.121752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.288276 (E_RNA) where: Base-Base interactions energy: -447.252 where: short stacking energy: -172.353 Base-Backbone interact. energy: -0.241 local terms energy: -152.795449 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -49.489 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: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -599.931048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.931048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.011641 (E_RNA) where: Base-Base interactions energy: -439.153 where: short stacking energy: -175.568 Base-Backbone interact. energy: -0.000 local terms energy: -160.858445 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -48.965 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: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -598.167600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.167600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.281220 (E_RNA) where: Base-Base interactions energy: -437.874 where: short stacking energy: -170.376 Base-Backbone interact. energy: -0.002 local terms energy: -160.405837 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -49.724 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: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -590.273471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.273471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.565946 (E_RNA) where: Base-Base interactions energy: -430.597 where: short stacking energy: -169.413 Base-Backbone interact. energy: -0.002 local terms energy: -160.102252 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -581.472612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.472612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.542549 (E_RNA) where: Base-Base interactions energy: -425.312 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.005 local terms energy: -156.225230 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -48.438 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: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -576.711351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.711351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.198676 (E_RNA) where: Base-Base interactions energy: -426.051 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.122 local terms energy: -151.026230 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -50.378 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: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -564.494269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.494269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.790472 (E_RNA) where: Base-Base interactions energy: -424.073 where: short stacking energy: -157.589 Base-Backbone interact. energy: -0.003 local terms energy: -140.714360 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -47.262 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: 384 Temperature: 1.250000 Total energy: -547.076812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.076812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.514376 (E_RNA) where: Base-Base interactions energy: -408.144 where: short stacking energy: -156.397 Base-Backbone interact. energy: -0.591 local terms energy: -140.803830 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -558.463785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.463785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.913953 (E_RNA) where: Base-Base interactions energy: -414.190 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.003 local terms energy: -145.887046 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -540.647051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.647051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.480227 (E_RNA) where: Base-Base interactions energy: -399.586 where: short stacking energy: -146.109 Base-Backbone interact. energy: -0.002 local terms energy: -141.892244 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -44.901 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: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -604.741660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.741660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.857882 (E_RNA) where: Base-Base interactions energy: -441.604 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.004 local terms energy: -163.249878 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -606.639450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.639450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.266957 (E_RNA) where: Base-Base interactions energy: -442.424 where: short stacking energy: -173.096 Base-Backbone interact. energy: -0.003 local terms energy: -164.840359 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -52.239 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: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -590.499194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.499194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.958866 (E_RNA) where: Base-Base interactions energy: -434.547 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.000 local terms energy: -156.411360 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -582.315926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.315926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.389705 (E_RNA) where: Base-Base interactions energy: -439.010 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.004 local terms energy: -144.387182 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -586.029650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.029650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.177581 (E_RNA) where: Base-Base interactions energy: -430.104 where: short stacking energy: -164.637 Base-Backbone interact. energy: -0.001 local terms energy: -156.072615 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -571.433954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.433954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.496873 (E_RNA) where: Base-Base interactions energy: -428.837 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.002 local terms energy: -143.268683 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -571.137286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.137286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.356785 (E_RNA) where: Base-Base interactions energy: -426.139 where: short stacking energy: -161.800 Base-Backbone interact. energy: 0.129 local terms energy: -145.346920 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -50.946 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: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -556.866010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.866010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.116507 (E_RNA) where: Base-Base interactions energy: -415.819 where: short stacking energy: -159.969 Base-Backbone interact. energy: -0.641 local terms energy: -140.655874 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -48.592 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: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -553.205274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.205274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.755101 (E_RNA) where: Base-Base interactions energy: -418.122 where: short stacking energy: -161.524 Base-Backbone interact. energy: -0.003 local terms energy: -137.843032 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -538.417215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.417215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.886436 (E_RNA) where: Base-Base interactions energy: -396.785 where: short stacking energy: -148.529 Base-Backbone interact. energy: -0.063 local terms energy: -142.038575 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -50.385 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: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -608.761864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.761864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.969713 (E_RNA) where: Base-Base interactions energy: -447.713 where: short stacking energy: -173.054 Base-Backbone interact. energy: -0.001 local terms energy: -161.255124 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -598.709585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.709585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.946302 (E_RNA) where: Base-Base interactions energy: -446.510 where: short stacking energy: -172.759 Base-Backbone interact. energy: -0.006 local terms energy: -152.431229 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -589.310749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.310749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.450819 (E_RNA) where: Base-Base interactions energy: -434.328 where: short stacking energy: -170.854 Base-Backbone interact. energy: -0.002 local terms energy: -156.048870 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -582.740625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.740625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.921369 (E_RNA) where: Base-Base interactions energy: -431.426 where: short stacking energy: -165.345 Base-Backbone interact. energy: -0.002 local terms energy: -151.493287 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -586.438873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.438873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.738706 (E_RNA) where: Base-Base interactions energy: -431.307 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.004 local terms energy: -155.428205 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -47.855 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: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -562.352456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.352456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.916116 (E_RNA) where: Base-Base interactions energy: -418.293 where: short stacking energy: -159.494 Base-Backbone interact. energy: -0.001 local terms energy: -144.621829 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -47.424 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: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -572.350636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.350636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.631338 (E_RNA) where: Base-Base interactions energy: -419.317 where: short stacking energy: -159.813 Base-Backbone interact. energy: -0.007 local terms energy: -153.505721 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -566.697829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.697829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.194982 (E_RNA) where: Base-Base interactions energy: -421.243 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.006 local terms energy: -145.945863 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -547.385679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.385679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.807879 (E_RNA) where: Base-Base interactions energy: -407.089 where: short stacking energy: -152.603 Base-Backbone interact. energy: -0.012 local terms energy: -140.707447 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -547.106474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.106474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.227858 (E_RNA) where: Base-Base interactions energy: -408.378 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.003 local terms energy: -139.378135 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -606.187549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.187549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.260754 (E_RNA) where: Base-Base interactions energy: -440.353 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.000 local terms energy: -165.907189 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -599.709812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.709812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.774218 (E_RNA) where: Base-Base interactions energy: -437.173 where: short stacking energy: -169.956 Base-Backbone interact. energy: -0.156 local terms energy: -162.445383 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -50.590 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: 387 Temperature: 1.000000 Total energy: -596.392055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.392055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.694283 (E_RNA) where: Base-Base interactions energy: -435.359 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.003 local terms energy: -162.503122 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -588.486550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.486550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.748809 (E_RNA) where: Base-Base interactions energy: -432.522 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.003 local terms energy: -156.502787 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -573.383933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.383933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.857669 (E_RNA) where: Base-Base interactions energy: -419.785 where: short stacking energy: -157.816 Base-Backbone interact. energy: -0.028 local terms energy: -154.045076 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -48.943 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: 387 Temperature: 1.150000 Total energy: -578.806786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.806786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.033610 (E_RNA) where: Base-Base interactions energy: -426.235 where: short stacking energy: -166.360 Base-Backbone interact. energy: 0.191 local terms energy: -153.264443 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -560.762509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.762509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.329729 (E_RNA) where: Base-Base interactions energy: -411.054 where: short stacking energy: -154.171 Base-Backbone interact. energy: -0.001 local terms energy: -150.274551 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -49.314 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: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -557.554423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.554423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.762182 (E_RNA) where: Base-Base interactions energy: -429.032 where: short stacking energy: -163.251 Base-Backbone interact. energy: -0.053 local terms energy: -128.677315 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -47.093 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: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -556.060532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.060532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.273718 (E_RNA) where: Base-Base interactions energy: -407.258 where: short stacking energy: -154.972 Base-Backbone interact. energy: 0.268 local terms energy: -149.283810 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -540.455154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.455154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.245980 (E_RNA) where: Base-Base interactions energy: -411.468 where: short stacking energy: -155.160 Base-Backbone interact. energy: -0.628 local terms energy: -129.150532 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -47.727 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: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -611.506046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.506046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.817577 (E_RNA) where: Base-Base interactions energy: -442.012 where: short stacking energy: -174.595 Base-Backbone interact. energy: -0.290 local terms energy: -169.514934 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -604.131432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.131432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.457028 (E_RNA) where: Base-Base interactions energy: -437.270 where: short stacking energy: -174.062 Base-Backbone interact. energy: -0.001 local terms energy: -167.186271 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -51.304 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: 388 Temperature: 1.000000 Total energy: -596.861758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.861758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.931194 (E_RNA) where: Base-Base interactions energy: -430.973 where: short stacking energy: -163.847 Base-Backbone interact. energy: -0.000 local terms energy: -165.957820 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -583.046148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.046148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.031298 (E_RNA) where: Base-Base interactions energy: -427.067 where: short stacking energy: -165.737 Base-Backbone interact. energy: -0.469 local terms energy: -157.189967 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -577.797370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.797370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.246992 (E_RNA) where: Base-Base interactions energy: -422.415 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.000 local terms energy: -155.831912 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -573.805619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.805619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.116112 (E_RNA) where: Base-Base interactions energy: -427.833 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.001 local terms energy: -146.570587 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -576.033282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.033282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.309171 (E_RNA) where: Base-Base interactions energy: -417.344 where: short stacking energy: -160.705 Base-Backbone interact. energy: -0.158 local terms energy: -158.807546 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -49.447 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: 388 Temperature: 1.250000 Total energy: -563.322788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.322788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.736902 (E_RNA) where: Base-Base interactions energy: -423.248 where: short stacking energy: -161.198 Base-Backbone interact. energy: -0.051 local terms energy: -143.622600 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -550.800157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.800157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.985248 (E_RNA) where: Base-Base interactions energy: -408.194 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.044 local terms energy: -142.747238 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -45.351 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: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -538.647626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.647626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.071629 (E_RNA) where: Base-Base interactions energy: -414.559 where: short stacking energy: -165.427 Base-Backbone interact. energy: -0.165 local terms energy: -124.347299 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -49.741 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: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -608.198413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.198413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.441041 (E_RNA) where: Base-Base interactions energy: -443.744 where: short stacking energy: -172.085 Base-Backbone interact. energy: -0.002 local terms energy: -164.695585 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -612.034964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.034964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.252290 (E_RNA) where: Base-Base interactions energy: -440.289 where: short stacking energy: -171.404 Base-Backbone interact. energy: -0.002 local terms energy: -171.961365 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -598.859078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.859078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.030697 (E_RNA) where: Base-Base interactions energy: -442.558 where: short stacking energy: -170.981 Base-Backbone interact. energy: -0.000 local terms energy: -156.472033 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -49.268 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: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -587.636569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.636569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.983107 (E_RNA) where: Base-Base interactions energy: -434.993 where: short stacking energy: -164.829 Base-Backbone interact. energy: -0.001 local terms energy: -152.989322 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -588.153811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.153811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.666901 (E_RNA) where: Base-Base interactions energy: -430.843 where: short stacking energy: -161.726 Base-Backbone interact. energy: -0.003 local terms energy: -157.821480 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -581.180130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.180130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.482083 (E_RNA) where: Base-Base interactions energy: -432.815 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.001 local terms energy: -148.955087 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -573.728448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.728448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.104650 (E_RNA) where: Base-Base interactions energy: -422.470 where: short stacking energy: -162.573 Base-Backbone interact. energy: -0.002 local terms energy: -151.632528 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -49.171 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: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -557.906807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.906807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.359720 (E_RNA) where: Base-Base interactions energy: -413.657 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.519 local terms energy: -144.184330 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -48.677 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: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -538.608313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.608313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.139652 (E_RNA) where: Base-Base interactions energy: -398.017 where: short stacking energy: -154.426 Base-Backbone interact. energy: 2.683 local terms energy: -146.339372 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.533 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -551.816051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.816051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.053656 (E_RNA) where: Base-Base interactions energy: -410.886 where: short stacking energy: -155.326 Base-Backbone interact. energy: -0.001 local terms energy: -141.166495 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -48.697 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: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -610.157064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.157064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.410887 (E_RNA) where: Base-Base interactions energy: -438.703 where: short stacking energy: -170.728 Base-Backbone interact. energy: -0.002 local terms energy: -171.706212 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -603.209358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.209358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.638703 (E_RNA) where: Base-Base interactions energy: -437.198 where: short stacking energy: -167.124 Base-Backbone interact. energy: -0.002 local terms energy: -166.438261 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -597.772392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.772392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.945360 (E_RNA) where: Base-Base interactions energy: -445.346 where: short stacking energy: -174.736 Base-Backbone interact. energy: -0.005 local terms energy: -152.593877 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -583.510176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.510176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.771633 (E_RNA) where: Base-Base interactions energy: -430.240 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.413 local terms energy: -153.118889 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -49.774 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: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -582.659734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.659734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.799260 (E_RNA) where: Base-Base interactions energy: -435.191 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.042 local terms energy: -147.566865 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -581.924996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.924996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.117577 (E_RNA) where: Base-Base interactions energy: -437.650 where: short stacking energy: -169.215 Base-Backbone interact. energy: -0.005 local terms energy: -146.562995 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.101 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -580.138721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.138721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.663756 (E_RNA) where: Base-Base interactions energy: -432.788 where: short stacking energy: -168.097 Base-Backbone interact. energy: -0.123 local terms energy: -147.752405 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -48.604 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: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -554.282807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.282807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.098695 (E_RNA) where: Base-Base interactions energy: -413.116 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.005 local terms energy: -141.977070 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -549.863162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.863162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.892588 (E_RNA) where: Base-Base interactions energy: -396.117 where: short stacking energy: -155.207 Base-Backbone interact. energy: 0.726 local terms energy: -155.501871 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -549.830834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.830834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.682794 (E_RNA) where: Base-Base interactions energy: -415.992 where: short stacking energy: -158.548 Base-Backbone interact. energy: -0.007 local terms energy: -134.683798 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -612.910837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.910837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.093061 (E_RNA) where: Base-Base interactions energy: -441.697 where: short stacking energy: -172.551 Base-Backbone interact. energy: -0.416 local terms energy: -170.980276 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -603.141955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.141955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.379746 (E_RNA) where: Base-Base interactions energy: -439.796 where: short stacking energy: -171.395 Base-Backbone interact. energy: -0.044 local terms energy: -163.539835 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -51.208 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: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -596.460042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.460042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.807170 (E_RNA) where: Base-Base interactions energy: -436.304 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.001 local terms energy: -160.502391 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -591.168510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.168510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.781452 (E_RNA) where: Base-Base interactions energy: -427.406 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.075 local terms energy: -164.300875 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -579.440594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.440594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.079739 (E_RNA) where: Base-Base interactions energy: -428.161 where: short stacking energy: -167.279 Base-Backbone interact. energy: -0.001 local terms energy: -151.918387 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -582.677891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.677891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.737476 (E_RNA) where: Base-Base interactions energy: -433.157 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.001 local terms energy: -149.579479 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -47.938 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: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -569.157238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.157238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.500205 (E_RNA) where: Base-Base interactions energy: -421.861 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.605 local terms energy: -147.035190 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -553.338642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.338642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.464738 (E_RNA) where: Base-Base interactions energy: -409.921 where: short stacking energy: -160.748 Base-Backbone interact. energy: -0.291 local terms energy: -143.253113 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -514.831053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.831053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.081023 (E_RNA) where: Base-Base interactions energy: -396.128 where: short stacking energy: -146.085 Base-Backbone interact. energy: 1.181 local terms energy: -122.449174 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -547.851266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.851266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.365886 (E_RNA) where: Base-Base interactions energy: -403.070 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.004 local terms energy: -145.292016 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -48.009 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: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -608.176811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.176811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.407909 (E_RNA) where: Base-Base interactions energy: -446.729 where: short stacking energy: -175.817 Base-Backbone interact. energy: -0.001 local terms energy: -161.677590 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -51.098 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: 392 Temperature: 0.950000 Total energy: -603.660574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.660574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.794479 (E_RNA) where: Base-Base interactions energy: -443.370 where: short stacking energy: -169.738 Base-Backbone interact. energy: -0.003 local terms energy: -160.421276 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -600.862619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.862619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.021937 (E_RNA) where: Base-Base interactions energy: -444.282 where: short stacking energy: -170.862 Base-Backbone interact. energy: -0.001 local terms energy: -156.738770 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -50.208 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: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -591.429371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.429371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.605813 (E_RNA) where: Base-Base interactions energy: -433.016 where: short stacking energy: -167.288 Base-Backbone interact. energy: -0.003 local terms energy: -158.586972 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -584.997356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.997356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.131695 (E_RNA) where: Base-Base interactions energy: -428.851 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.002 local terms energy: -156.278675 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -575.395145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.395145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.569750 (E_RNA) where: Base-Base interactions energy: -421.133 where: short stacking energy: -159.188 Base-Backbone interact. energy: -0.001 local terms energy: -154.901352 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -572.614903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.614903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.945493 (E_RNA) where: Base-Base interactions energy: -424.005 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.000 local terms energy: -148.940035 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -564.096501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.096501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.238334 (E_RNA) where: Base-Base interactions energy: -406.428 where: short stacking energy: -156.905 Base-Backbone interact. energy: -0.001 local terms energy: -157.920937 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -558.565839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.565839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.009445 (E_RNA) where: Base-Base interactions energy: -407.993 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.000 local terms energy: -151.016265 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -539.795277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.795277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.757681 (E_RNA) where: Base-Base interactions energy: -412.097 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.059 local terms energy: -129.208465 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -608.917881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.917881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.264144 (E_RNA) where: Base-Base interactions energy: -445.734 where: short stacking energy: -172.116 Base-Backbone interact. energy: -0.001 local terms energy: -163.529523 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -50.473 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: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -609.681364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.681364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.806112 (E_RNA) where: Base-Base interactions energy: -440.762 where: short stacking energy: -171.675 Base-Backbone interact. energy: -0.001 local terms energy: -169.643299 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -52.331 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -600.955041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.955041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.225899 (E_RNA) where: Base-Base interactions energy: -439.745 where: short stacking energy: -174.654 Base-Backbone interact. energy: -0.000 local terms energy: -161.480780 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -50.846 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: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -597.736203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.736203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.891524 (E_RNA) where: Base-Base interactions energy: -434.755 where: short stacking energy: -168.261 Base-Backbone interact. energy: -0.001 local terms energy: -163.135331 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -579.254725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.254725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.606004 (E_RNA) where: Base-Base interactions energy: -427.226 where: short stacking energy: -164.849 Base-Backbone interact. energy: -0.002 local terms energy: -152.378579 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -48.429 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: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -567.370391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.370391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.258575 (E_RNA) where: Base-Base interactions energy: -421.573 where: short stacking energy: -161.413 Base-Backbone interact. energy: -0.002 local terms energy: -146.683405 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -560.961190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.961190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.139200 (E_RNA) where: Base-Base interactions energy: -424.243 where: short stacking energy: -161.244 Base-Backbone interact. energy: -0.002 local terms energy: -138.478475 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -553.953959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.953959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.251183 (E_RNA) where: Base-Base interactions energy: -407.380 where: short stacking energy: -152.690 Base-Backbone interact. energy: -0.007 local terms energy: -147.211537 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -559.788517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.788517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.362697 (E_RNA) where: Base-Base interactions energy: -411.286 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.000 local terms energy: -149.075989 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -531.221928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.221928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.977590 (E_RNA) where: Base-Base interactions energy: -401.820 where: short stacking energy: -159.440 Base-Backbone interact. energy: -0.005 local terms energy: -130.152583 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -45.592 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: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -610.287356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.287356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.502772 (E_RNA) where: Base-Base interactions energy: -439.222 where: short stacking energy: -167.215 Base-Backbone interact. energy: -0.001 local terms energy: -171.279715 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -50.521 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: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -609.122432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.122432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.369162 (E_RNA) where: Base-Base interactions energy: -447.884 where: short stacking energy: -173.556 Base-Backbone interact. energy: -0.010 local terms energy: -161.474440 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -51.626 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: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -598.429948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.429948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.743475 (E_RNA) where: Base-Base interactions energy: -431.920 where: short stacking energy: -169.592 Base-Backbone interact. energy: -0.045 local terms energy: -166.779005 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -590.204312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.204312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.456312 (E_RNA) where: Base-Base interactions energy: -431.574 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.216 local terms energy: -158.666309 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -581.872015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.872015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.476974 (E_RNA) where: Base-Base interactions energy: -429.881 where: short stacking energy: -171.261 Base-Backbone interact. energy: -0.001 local terms energy: -152.595620 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -572.664797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.664797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.898136 (E_RNA) where: Base-Base interactions energy: -430.816 where: short stacking energy: -161.614 Base-Backbone interact. energy: -0.007 local terms energy: -143.408416 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -556.635064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.635064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.999650 (E_RNA) where: Base-Base interactions energy: -422.786 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.005 local terms energy: -135.427720 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -562.788732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.788732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.012616 (E_RNA) where: Base-Base interactions energy: -427.649 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.001 local terms energy: -135.362654 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -47.402 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: 394 Temperature: 1.300000 Total energy: -558.350942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.350942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.629248 (E_RNA) where: Base-Base interactions energy: -425.189 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.589 local terms energy: -132.851426 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -47.592 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: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -546.737642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.737642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.338972 (E_RNA) where: Base-Base interactions energy: -404.529 where: short stacking energy: -154.546 Base-Backbone interact. energy: -0.007 local terms energy: -143.213274 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -607.393566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.393566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.436943 (E_RNA) where: Base-Base interactions energy: -441.974 where: short stacking energy: -168.278 Base-Backbone interact. energy: -0.042 local terms energy: -165.421723 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -603.885494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.885494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.088252 (E_RNA) where: Base-Base interactions energy: -434.093 where: short stacking energy: -168.924 Base-Backbone interact. energy: -0.001 local terms energy: -169.994649 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -52.964 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -593.951374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.951374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.237076 (E_RNA) where: Base-Base interactions energy: -435.183 where: short stacking energy: -170.287 Base-Backbone interact. energy: -0.001 local terms energy: -159.052125 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -592.379318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.379318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.600233 (E_RNA) where: Base-Base interactions energy: -431.148 where: short stacking energy: -167.942 Base-Backbone interact. energy: -0.000 local terms energy: -161.451695 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -49.188 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: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -582.066041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.066041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.141863 (E_RNA) where: Base-Base interactions energy: -432.504 where: short stacking energy: -168.830 Base-Backbone interact. energy: -0.001 local terms energy: -149.637164 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -569.398151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.398151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.988355 (E_RNA) where: Base-Base interactions energy: -421.737 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.003 local terms energy: -148.247746 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -566.314072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.314072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.864674 (E_RNA) where: Base-Base interactions energy: -418.664 where: short stacking energy: -160.339 Base-Backbone interact. energy: -0.001 local terms energy: -150.165357 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -566.912895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.912895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.919731 (E_RNA) where: Base-Base interactions energy: -413.965 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.005 local terms energy: -153.949737 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -560.356256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.356256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.700613 (E_RNA) where: Base-Base interactions energy: -421.475 where: short stacking energy: -168.457 Base-Backbone interact. energy: -0.011 local terms energy: -140.830330 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -545.215308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.215308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.727836 (E_RNA) where: Base-Base interactions energy: -399.662 where: short stacking energy: -149.246 Base-Backbone interact. energy: -0.002 local terms energy: -146.064633 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -47.179 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: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -600.939618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.939618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.221491 (E_RNA) where: Base-Base interactions energy: -439.629 where: short stacking energy: -168.240 Base-Backbone interact. energy: -0.002 local terms energy: -161.590593 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -50.427 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: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -605.109308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.109308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.297766 (E_RNA) where: Base-Base interactions energy: -435.717 where: short stacking energy: -168.160 Base-Backbone interact. energy: -0.018 local terms energy: -169.563432 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -50.633 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: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -593.252037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.252037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.428400 (E_RNA) where: Base-Base interactions energy: -426.059 where: short stacking energy: -162.108 Base-Backbone interact. energy: -0.124 local terms energy: -167.245366 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -583.715696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.715696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.034180 (E_RNA) where: Base-Base interactions energy: -425.045 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.004 local terms energy: -158.985627 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -50.592 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: 396 Temperature: 1.100000 Total energy: -585.911018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.911018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.997105 (E_RNA) where: Base-Base interactions energy: -428.736 where: short stacking energy: -165.803 Base-Backbone interact. energy: 3.633 local terms energy: -160.894863 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -48.798 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: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -585.236791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.236791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.617322 (E_RNA) where: Base-Base interactions energy: -428.634 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.009 local terms energy: -156.975034 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -577.653947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.653947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.101440 (E_RNA) where: Base-Base interactions energy: -423.845 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.001 local terms energy: -154.255852 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -565.031244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.031244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.250154 (E_RNA) where: Base-Base interactions energy: -416.864 where: short stacking energy: -161.719 Base-Backbone interact. energy: -0.286 local terms energy: -148.193553 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -560.799905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.799905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.907180 (E_RNA) where: Base-Base interactions energy: -416.793 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.007 local terms energy: -145.339192 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -553.635943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.635943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.653600 (E_RNA) where: Base-Base interactions energy: -400.736 where: short stacking energy: -154.707 Base-Backbone interact. energy: -0.027 local terms energy: -153.890129 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -599.910317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.910317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.181183 (E_RNA) where: Base-Base interactions energy: -441.857 where: short stacking energy: -170.806 Base-Backbone interact. energy: 0.853 local terms energy: -159.177264 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -606.166033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.166033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.414148 (E_RNA) where: Base-Base interactions energy: -438.197 where: short stacking energy: -172.588 Base-Backbone interact. energy: -0.031 local terms energy: -168.185466 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -605.888367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.888367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.262929 (E_RNA) where: Base-Base interactions energy: -431.671 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.001 local terms energy: -174.591028 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -51.309 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: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -591.533105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.533105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.656410 (E_RNA) where: Base-Base interactions energy: -428.899 where: short stacking energy: -163.366 Base-Backbone interact. energy: -0.240 local terms energy: -162.517241 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -48.136 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: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -585.641827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.641827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.831329 (E_RNA) where: Base-Base interactions energy: -426.233 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.001 local terms energy: -159.597713 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -578.873432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.873432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.289199 (E_RNA) where: Base-Base interactions energy: -421.364 where: short stacking energy: -161.495 Base-Backbone interact. energy: -0.000 local terms energy: -157.925038 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -578.178519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.178519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.470463 (E_RNA) where: Base-Base interactions energy: -424.021 where: short stacking energy: -160.894 Base-Backbone interact. energy: -0.124 local terms energy: -154.469957 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -567.908172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.908172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.245158 (E_RNA) where: Base-Base interactions energy: -417.196 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.048 local terms energy: -151.612802 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -551.960648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.960648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.394806 (E_RNA) where: Base-Base interactions energy: -411.945 where: short stacking energy: -154.850 Base-Backbone interact. energy: -0.004 local terms energy: -141.209300 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -532.164909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.164909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.113468 (E_RNA) where: Base-Base interactions energy: -394.175 where: short stacking energy: -144.111 Base-Backbone interact. energy: -0.019 local terms energy: -139.354545 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -611.512858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.512858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.608777 (E_RNA) where: Base-Base interactions energy: -446.102 where: short stacking energy: -173.167 Base-Backbone interact. energy: -0.002 local terms energy: -165.504612 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -49.177 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: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -607.986999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.986999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.088032 (E_RNA) where: Base-Base interactions energy: -449.512 where: short stacking energy: -171.552 Base-Backbone interact. energy: -0.000 local terms energy: -158.575547 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -601.916504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.916504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.239360 (E_RNA) where: Base-Base interactions energy: -442.444 where: short stacking energy: -173.099 Base-Backbone interact. energy: -0.002 local terms energy: -159.793769 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -590.316710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.316710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.558610 (E_RNA) where: Base-Base interactions energy: -438.859 where: short stacking energy: -167.985 Base-Backbone interact. energy: -0.125 local terms energy: -151.621053 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -583.320042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.320042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.703635 (E_RNA) where: Base-Base interactions energy: -422.528 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.004 local terms energy: -161.172347 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -578.561948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.561948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.747647 (E_RNA) where: Base-Base interactions energy: -420.368 where: short stacking energy: -161.915 Base-Backbone interact. energy: -0.001 local terms energy: -158.379275 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -569.394968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.394968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.812829 (E_RNA) where: Base-Base interactions energy: -429.925 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.043 local terms energy: -141.043580 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -566.346772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.346772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.994219 (E_RNA) where: Base-Base interactions energy: -413.085 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.001 local terms energy: -153.908419 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -545.439460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.439460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.984092 (E_RNA) where: Base-Base interactions energy: -407.998 where: short stacking energy: -155.197 Base-Backbone interact. energy: 3.188 local terms energy: -141.174114 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -540.339065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.339065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.622891 (E_RNA) where: Base-Base interactions energy: -409.865 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.001 local terms energy: -133.671293 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.915 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -607.858887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.858887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.141134 (E_RNA) where: Base-Base interactions energy: -448.819 where: short stacking energy: -172.932 Base-Backbone interact. energy: -0.002 local terms energy: -159.320351 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -48.958 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: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -606.160839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.160839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.285346 (E_RNA) where: Base-Base interactions energy: -440.484 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.002 local terms energy: -165.799472 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -599.675367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.675367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.977478 (E_RNA) where: Base-Base interactions energy: -439.857 where: short stacking energy: -170.020 Base-Backbone interact. energy: -0.012 local terms energy: -160.108199 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -50.393 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: 399 Temperature: 1.050000 Total energy: -584.334727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.334727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.747122 (E_RNA) where: Base-Base interactions energy: -433.106 where: short stacking energy: -168.385 Base-Backbone interact. energy: -0.004 local terms energy: -151.637092 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -49.912 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: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -590.045194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.045194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.339723 (E_RNA) where: Base-Base interactions energy: -436.927 where: short stacking energy: -169.515 Base-Backbone interact. energy: -0.004 local terms energy: -153.409210 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -571.294556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.294556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.683057 (E_RNA) where: Base-Base interactions energy: -421.258 where: short stacking energy: -163.964 Base-Backbone interact. energy: 1.967 local terms energy: -152.391593 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -574.074732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.074732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.335109 (E_RNA) where: Base-Base interactions energy: -423.545 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.828 local terms energy: -149.962237 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -48.740 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: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -561.016985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.016985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.422987 (E_RNA) where: Base-Base interactions energy: -412.917 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.280 local terms energy: -148.226117 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -49.609 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: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -547.771572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.771572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.055949 (E_RNA) where: Base-Base interactions energy: -412.697 where: short stacking energy: -154.862 Base-Backbone interact. energy: -0.003 local terms energy: -135.356284 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -49.173 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: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -535.098232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.098232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.918462 (E_RNA) where: Base-Base interactions energy: -402.417 where: short stacking energy: -152.178 Base-Backbone interact. energy: -0.002 local terms energy: -133.851900 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -610.168587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.168587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.438238 (E_RNA) where: Base-Base interactions energy: -441.250 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.001 local terms energy: -169.187329 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -607.748866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.748866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.819888 (E_RNA) where: Base-Base interactions energy: -443.936 where: short stacking energy: -171.082 Base-Backbone interact. energy: -0.001 local terms energy: -164.484693 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -596.985686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.985686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.194311 (E_RNA) where: Base-Base interactions energy: -431.831 where: short stacking energy: -164.828 Base-Backbone interact. energy: -0.003 local terms energy: -165.944348 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -586.949458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.949458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.506121 (E_RNA) where: Base-Base interactions energy: -433.899 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.004 local terms energy: -153.603393 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -589.405142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.405142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.513976 (E_RNA) where: Base-Base interactions energy: -435.828 where: short stacking energy: -169.493 Base-Backbone interact. energy: -0.168 local terms energy: -153.517670 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -50.519 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: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -571.725185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.725185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.758439 (E_RNA) where: Base-Base interactions energy: -421.886 where: short stacking energy: -156.739 Base-Backbone interact. energy: -0.009 local terms energy: -149.864149 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -51.912 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: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -573.260231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.260231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.633535 (E_RNA) where: Base-Base interactions energy: -426.471 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.001 local terms energy: -147.161107 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -49.299 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: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -568.820103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.820103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.974568 (E_RNA) where: Base-Base interactions energy: -422.047 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.000 local terms energy: -146.927333 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -47.806 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: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -553.025648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.025648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.596752 (E_RNA) where: Base-Base interactions energy: -402.896 where: short stacking energy: -154.498 Base-Backbone interact. energy: -0.292 local terms energy: -150.409098 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -544.525108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.525108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.990444 (E_RNA) where: Base-Base interactions energy: -398.693 where: short stacking energy: -155.347 Base-Backbone interact. energy: -0.093 local terms energy: -146.203689 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -606.688186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.688186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.882015 (E_RNA) where: Base-Base interactions energy: -441.071 where: short stacking energy: -171.821 Base-Backbone interact. energy: -0.001 local terms energy: -165.810421 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -49.623 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: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -598.069274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.069274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.276406 (E_RNA) where: Base-Base interactions energy: -437.228 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.001 local terms energy: -162.450912 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -600.057259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.057259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.156195 (E_RNA) where: Base-Base interactions energy: -441.194 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.010 local terms energy: -158.951848 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -590.409428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.409428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.708879 (E_RNA) where: Base-Base interactions energy: -433.066 where: short stacking energy: -170.664 Base-Backbone interact. energy: -0.004 local terms energy: -158.300304 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -581.276395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.276395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.866028 (E_RNA) where: Base-Base interactions energy: -430.898 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.003 local terms energy: -150.965492 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -579.195663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.195663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.739814 (E_RNA) where: Base-Base interactions energy: -434.409 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.008 local terms energy: -145.322314 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -568.389973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.389973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.851713 (E_RNA) where: Base-Base interactions energy: -420.523 where: short stacking energy: -159.840 Base-Backbone interact. energy: -0.009 local terms energy: -148.319380 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -46.549 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: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -562.740790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.740790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.197641 (E_RNA) where: Base-Base interactions energy: -418.760 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.328 local terms energy: -144.110288 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -551.517860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.517860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.034812 (E_RNA) where: Base-Base interactions energy: -416.049 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.005 local terms energy: -135.980363 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -546.389150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.389150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.590342 (E_RNA) where: Base-Base interactions energy: -409.332 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.002 local terms energy: -137.780775 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -606.922443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.922443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.061011 (E_RNA) where: Base-Base interactions energy: -443.764 where: short stacking energy: -171.862 Base-Backbone interact. energy: -0.001 local terms energy: -163.296525 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -51.953 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: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -602.970142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.970142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.219523 (E_RNA) where: Base-Base interactions energy: -437.719 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.002 local terms energy: -165.498843 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -51.477 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: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -597.812791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.812791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.975868 (E_RNA) where: Base-Base interactions energy: -432.965 where: short stacking energy: -170.707 Base-Backbone interact. energy: -0.041 local terms energy: -164.969742 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -52.861 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -585.975565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.975565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.321837 (E_RNA) where: Base-Base interactions energy: -422.835 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.010 local terms energy: -163.476613 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -48.751 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: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -573.267053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.267053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.827145 (E_RNA) where: Base-Base interactions energy: -425.442 where: short stacking energy: -160.578 Base-Backbone interact. energy: -0.010 local terms energy: -148.374784 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -44.644 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -570.476327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.476327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.656348 (E_RNA) where: Base-Base interactions energy: -412.228 where: short stacking energy: -161.355 Base-Backbone interact. energy: -0.007 local terms energy: -158.421137 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -50.297 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: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -566.730209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.730209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.982586 (E_RNA) where: Base-Base interactions energy: -417.879 where: short stacking energy: -158.868 Base-Backbone interact. energy: -0.003 local terms energy: -149.101404 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -46.933 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: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -556.734795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.734795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.046303 (E_RNA) where: Base-Base interactions energy: -419.357 where: short stacking energy: -155.397 Base-Backbone interact. energy: -0.004 local terms energy: -138.562613 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -554.636522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.636522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.986712 (E_RNA) where: Base-Base interactions energy: -415.453 where: short stacking energy: -159.956 Base-Backbone interact. energy: -0.002 local terms energy: -139.532600 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -49.106 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: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -537.370771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.370771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.780497 (E_RNA) where: Base-Base interactions energy: -392.292 where: short stacking energy: -153.848 Base-Backbone interact. energy: -0.021 local terms energy: -145.467472 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -43.840 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: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -608.548408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.548408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.711165 (E_RNA) where: Base-Base interactions energy: -446.755 where: short stacking energy: -170.845 Base-Backbone interact. energy: -0.001 local terms energy: -161.955016 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -49.771 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: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -605.923225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.923225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.153271 (E_RNA) where: Base-Base interactions energy: -440.444 where: short stacking energy: -171.533 Base-Backbone interact. energy: -0.048 local terms energy: -165.661831 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -52.928 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: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -604.219391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.219391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.524094 (E_RNA) where: Base-Base interactions energy: -439.436 where: short stacking energy: -173.961 Base-Backbone interact. energy: -0.001 local terms energy: -165.087648 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -51.206 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: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -587.404295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.404295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.546837 (E_RNA) where: Base-Base interactions energy: -428.060 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.017 local terms energy: -159.469866 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -50.650 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: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -583.595535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.595535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.794824 (E_RNA) where: Base-Base interactions energy: -436.732 where: short stacking energy: -163.024 Base-Backbone interact. energy: 1.299 local terms energy: -148.361524 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -564.187654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.187654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.259176 (E_RNA) where: Base-Base interactions energy: -417.011 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.007 local terms energy: -147.241188 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -51.059 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: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -571.831577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.831577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.343386 (E_RNA) where: Base-Base interactions energy: -416.957 where: short stacking energy: -160.169 Base-Backbone interact. energy: -0.009 local terms energy: -155.377268 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -50.286 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: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -562.924780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.924780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.720079 (E_RNA) where: Base-Base interactions energy: -417.889 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.002 local terms energy: -145.829028 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -563.886005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.886005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.184061 (E_RNA) where: Base-Base interactions energy: -415.832 where: short stacking energy: -151.127 Base-Backbone interact. energy: -0.065 local terms energy: -149.114094 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -537.405282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.405282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.194398 (E_RNA) where: Base-Base interactions energy: -397.984 where: short stacking energy: -150.175 Base-Backbone interact. energy: -0.002 local terms energy: -140.208354 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -611.612428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.612428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.948884 (E_RNA) where: Base-Base interactions energy: -445.230 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.002 local terms energy: -166.717161 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -604.335118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.335118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.345914 (E_RNA) where: Base-Base interactions energy: -433.082 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.241 local terms energy: -171.023589 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -592.597971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.597971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.916773 (E_RNA) where: Base-Base interactions energy: -434.612 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.004 local terms energy: -158.301135 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -49.179 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: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -596.175482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.175482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.285088 (E_RNA) where: Base-Base interactions energy: -434.501 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.043 local terms energy: -161.740966 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -588.270422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.270422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.823640 (E_RNA) where: Base-Base interactions energy: -427.138 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.001 local terms energy: -161.685071 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -48.847 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: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -571.404089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.404089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.671005 (E_RNA) where: Base-Base interactions energy: -426.472 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.736 local terms energy: -144.463154 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -50.246 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: 404 Temperature: 1.200000 Total energy: -572.523976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.523976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.757066 (E_RNA) where: Base-Base interactions energy: -431.097 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.004 local terms energy: -141.656648 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -565.425096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.425096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.764396 (E_RNA) where: Base-Base interactions energy: -413.916 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.001 local terms energy: -151.846952 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -547.026218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.026218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.056454 (E_RNA) where: Base-Base interactions energy: -406.074 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.002 local terms energy: -141.981045 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -44.580 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -545.141970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.141970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.235681 (E_RNA) where: Base-Base interactions energy: -417.229 where: short stacking energy: -156.458 Base-Backbone interact. energy: -0.001 local terms energy: -128.005448 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -49.170 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: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -610.985508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.985508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.147227 (E_RNA) where: Base-Base interactions energy: -448.172 where: short stacking energy: -175.039 Base-Backbone interact. energy: -0.001 local terms energy: -162.974545 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -50.537 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: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -604.424058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.424058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.608202 (E_RNA) where: Base-Base interactions energy: -443.853 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.000 local terms energy: -160.754554 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -48.808 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: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -582.568452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.568452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.786310 (E_RNA) where: Base-Base interactions energy: -423.396 where: short stacking energy: -164.565 Base-Backbone interact. energy: -0.129 local terms energy: -159.261175 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -589.125267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.125267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.297701 (E_RNA) where: Base-Base interactions energy: -439.963 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.001 local terms energy: -149.333570 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -589.246969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.246969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.561109 (E_RNA) where: Base-Base interactions energy: -431.408 where: short stacking energy: -167.657 Base-Backbone interact. energy: -0.241 local terms energy: -157.911984 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -579.247812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.247812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.522063 (E_RNA) where: Base-Base interactions energy: -437.267 where: short stacking energy: -168.926 Base-Backbone interact. energy: -0.003 local terms energy: -142.251712 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -47.627 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: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -562.275269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.275269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.605136 (E_RNA) where: Base-Base interactions energy: -418.059 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.004 local terms energy: -144.542363 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -565.313744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.313744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.694799 (E_RNA) where: Base-Base interactions energy: -422.929 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.005 local terms energy: -142.761184 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -547.869722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.869722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.195817 (E_RNA) where: Base-Base interactions energy: -407.003 where: short stacking energy: -157.142 Base-Backbone interact. energy: -0.002 local terms energy: -141.191434 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -539.560347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.560347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.868068 (E_RNA) where: Base-Base interactions energy: -399.470 where: short stacking energy: -150.910 Base-Backbone interact. energy: -0.122 local terms energy: -140.276744 where: bonds (distance) C4'-P energy: -11.359 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -51.228 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: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -607.862490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.862490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.835610 (E_RNA) where: Base-Base interactions energy: -436.012 where: short stacking energy: -169.640 Base-Backbone interact. energy: -0.589 local terms energy: -172.233944 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -601.624545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.624545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.821636 (E_RNA) where: Base-Base interactions energy: -442.064 where: short stacking energy: -172.344 Base-Backbone interact. energy: -0.000 local terms energy: -159.757031 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -595.567969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.567969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.954471 (E_RNA) where: Base-Base interactions energy: -434.611 where: short stacking energy: -169.476 Base-Backbone interact. energy: -0.041 local terms energy: -161.301927 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -594.472358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.472358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.954184 (E_RNA) where: Base-Base interactions energy: -439.960 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.042 local terms energy: -154.952202 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -574.437014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.437014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.469151 (E_RNA) where: Base-Base interactions energy: -423.821 where: short stacking energy: -163.120 Base-Backbone interact. energy: -0.000 local terms energy: -150.648297 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -590.378337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.378337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.480006 (E_RNA) where: Base-Base interactions energy: -425.470 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.001 local terms energy: -165.043032 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -52.420 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -564.096541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.096541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.400586 (E_RNA) where: Base-Base interactions energy: -419.446 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.008 local terms energy: -144.946345 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -50.702 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: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -558.230565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.230565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.351605 (E_RNA) where: Base-Base interactions energy: -422.232 where: short stacking energy: -159.767 Base-Backbone interact. energy: -0.045 local terms energy: -136.074081 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -49.472 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: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -552.090609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.090609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.480347 (E_RNA) where: Base-Base interactions energy: -412.272 where: short stacking energy: -162.988 Base-Backbone interact. energy: -0.010 local terms energy: -140.198268 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -47.611 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: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -548.173896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.173896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.615137 (E_RNA) where: Base-Base interactions energy: -420.320 where: short stacking energy: -164.253 Base-Backbone interact. energy: -0.007 local terms energy: -128.288680 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -48.950 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: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -609.907117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.907117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.030849 (E_RNA) where: Base-Base interactions energy: -444.751 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.001 local terms energy: -165.278645 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -51.193 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: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -596.174468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.174468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.399217 (E_RNA) where: Base-Base interactions energy: -442.295 where: short stacking energy: -173.210 Base-Backbone interact. energy: -0.001 local terms energy: -154.103800 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -602.637801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.637801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.916806 (E_RNA) where: Base-Base interactions energy: -437.768 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.238 local terms energy: -164.910881 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -593.119175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.119175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.297550 (E_RNA) where: Base-Base interactions energy: -430.711 where: short stacking energy: -166.896 Base-Backbone interact. energy: -0.008 local terms energy: -162.577776 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -584.173189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.173189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.757212 (E_RNA) where: Base-Base interactions energy: -436.269 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.123 local terms energy: -148.365726 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -583.573055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.573055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.928995 (E_RNA) where: Base-Base interactions energy: -430.491 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.003 local terms energy: -153.925904 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -563.668641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.668641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.577318 (E_RNA) where: Base-Base interactions energy: -412.280 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.007 local terms energy: -152.290626 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -554.129480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.129480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.597925 (E_RNA) where: Base-Base interactions energy: -418.306 where: short stacking energy: -158.147 Base-Backbone interact. energy: -0.014 local terms energy: -136.277308 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -563.538051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.538051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.738941 (E_RNA) where: Base-Base interactions energy: -415.574 where: short stacking energy: -155.664 Base-Backbone interact. energy: -0.000 local terms energy: -148.164876 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -48.262 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: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -547.646206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.646206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.144222 (E_RNA) where: Base-Base interactions energy: -411.726 where: short stacking energy: -164.454 Base-Backbone interact. energy: -0.006 local terms energy: -136.411791 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -48.349 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: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -603.048085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.048085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.130909 (E_RNA) where: Base-Base interactions energy: -436.265 where: short stacking energy: -171.777 Base-Backbone interact. energy: -0.000 local terms energy: -166.865181 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -602.824468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.824468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.961220 (E_RNA) where: Base-Base interactions energy: -434.662 where: short stacking energy: -172.041 Base-Backbone interact. energy: -0.000 local terms energy: -168.298737 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -592.734410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.734410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.884543 (E_RNA) where: Base-Base interactions energy: -432.004 where: short stacking energy: -170.623 Base-Backbone interact. energy: -0.003 local terms energy: -160.878030 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -592.056857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.056857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.366089 (E_RNA) where: Base-Base interactions energy: -439.172 where: short stacking energy: -169.412 Base-Backbone interact. energy: -0.001 local terms energy: -153.193660 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -584.677106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.677106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.142448 (E_RNA) where: Base-Base interactions energy: -433.093 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.005 local terms energy: -152.483671 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -573.740181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.740181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.838569 (E_RNA) where: Base-Base interactions energy: -426.360 where: short stacking energy: -165.232 Base-Backbone interact. energy: -0.013 local terms energy: -147.563531 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -564.964512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.964512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.218105 (E_RNA) where: Base-Base interactions energy: -411.871 where: short stacking energy: -156.769 Base-Backbone interact. energy: -0.246 local terms energy: -153.101379 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -554.066022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.066022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.387051 (E_RNA) where: Base-Base interactions energy: -416.577 where: short stacking energy: -158.451 Base-Backbone interact. energy: -0.001 local terms energy: -137.808774 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -48.653 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: 408 Temperature: 1.300000 Total energy: -543.432403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.432403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.846432 (E_RNA) where: Base-Base interactions energy: -410.970 where: short stacking energy: -157.382 Base-Backbone interact. energy: -0.413 local terms energy: -132.462835 where: bonds (distance) C4'-P energy: -5.331 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -48.911 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: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -549.169099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.169099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.203774 (E_RNA) where: Base-Base interactions energy: -421.700 where: short stacking energy: -161.405 Base-Backbone interact. energy: -0.047 local terms energy: -127.456604 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -11.538 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -49.922 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: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -600.872703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.872703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.141712 (E_RNA) where: Base-Base interactions energy: -442.237 where: short stacking energy: -169.304 Base-Backbone interact. energy: -0.042 local terms energy: -158.862715 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -599.692163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.692163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.861842 (E_RNA) where: Base-Base interactions energy: -442.281 where: short stacking energy: -170.174 Base-Backbone interact. energy: -0.001 local terms energy: -157.579876 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -49.723 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: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -596.232340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.232340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.608749 (E_RNA) where: Base-Base interactions energy: -437.310 where: short stacking energy: -170.497 Base-Backbone interact. energy: -0.158 local terms energy: -159.141538 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -47.146 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: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -594.302576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.302576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.829466 (E_RNA) where: Base-Base interactions energy: -438.049 where: short stacking energy: -168.748 Base-Backbone interact. energy: -0.001 local terms energy: -156.779501 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -49.895 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: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -585.763267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.763267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.950756 (E_RNA) where: Base-Base interactions energy: -428.840 where: short stacking energy: -161.215 Base-Backbone interact. energy: -0.001 local terms energy: -157.110458 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -49.997 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: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -570.258042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.258042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.597622 (E_RNA) where: Base-Base interactions energy: -422.274 where: short stacking energy: -159.226 Base-Backbone interact. energy: 0.555 local terms energy: -148.878555 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -47.627 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: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -576.302415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.302415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.010986 (E_RNA) where: Base-Base interactions energy: -424.859 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.159 local terms energy: -152.706494 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -548.272898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.272898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.605435 (E_RNA) where: Base-Base interactions energy: -414.496 where: short stacking energy: -154.954 Base-Backbone interact. energy: -0.002 local terms energy: -134.107862 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -46.083 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: 409 Temperature: 1.300000 Total energy: -548.187395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.187395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.617736 (E_RNA) where: Base-Base interactions energy: -412.462 where: short stacking energy: -158.179 Base-Backbone interact. energy: -0.787 local terms energy: -135.369263 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -549.459021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.459021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.110333 (E_RNA) where: Base-Base interactions energy: -419.981 where: short stacking energy: -166.490 Base-Backbone interact. energy: -0.003 local terms energy: -130.126284 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -11.378 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -50.141 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: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -605.303639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.303639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.781682 (E_RNA) where: Base-Base interactions energy: -443.950 where: short stacking energy: -173.263 Base-Backbone interact. energy: -0.017 local terms energy: -161.814400 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -47.549 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: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -594.295675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.295675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.637547 (E_RNA) where: Base-Base interactions energy: -438.055 where: short stacking energy: -169.264 Base-Backbone interact. energy: -0.004 local terms energy: -156.579101 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -597.778222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.778222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.942329 (E_RNA) where: Base-Base interactions energy: -434.437 where: short stacking energy: -164.429 Base-Backbone interact. energy: -0.000 local terms energy: -163.505331 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -48.760 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: 410 Temperature: 1.050000 Total energy: -597.628846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.628846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.891241 (E_RNA) where: Base-Base interactions energy: -435.832 where: short stacking energy: -176.051 Base-Backbone interact. energy: -0.124 local terms energy: -161.935373 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -587.745764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.745764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.976276 (E_RNA) where: Base-Base interactions energy: -431.697 where: short stacking energy: -165.249 Base-Backbone interact. energy: -0.000 local terms energy: -156.279032 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -565.735768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.735768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.195715 (E_RNA) where: Base-Base interactions energy: -412.722 where: short stacking energy: -164.930 Base-Backbone interact. energy: -0.455 local terms energy: -153.018206 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -51.477 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: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -549.343044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.343044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.933674 (E_RNA) where: Base-Base interactions energy: -408.663 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.103 local terms energy: -141.167897 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -555.258576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.258576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.694727 (E_RNA) where: Base-Base interactions energy: -407.518 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.005 local terms energy: -148.171479 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -48.411 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: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -535.693751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.693751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.184899 (E_RNA) where: Base-Base interactions energy: -408.117 where: short stacking energy: -155.600 Base-Backbone interact. energy: -0.001 local terms energy: -128.067059 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -45.325 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: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -531.607585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.607585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.011738 (E_RNA) where: Base-Base interactions energy: -405.342 where: short stacking energy: -147.462 Base-Backbone interact. energy: -0.002 local terms energy: -126.667741 where: bonds (distance) C4'-P energy: -7.190 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -46.464 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: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -606.399000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.399000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.526433 (E_RNA) where: Base-Base interactions energy: -448.915 where: short stacking energy: -173.479 Base-Backbone interact. energy: -0.001 local terms energy: -157.610279 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -47.993 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: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -604.433238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.433238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.637931 (E_RNA) where: Base-Base interactions energy: -445.670 where: short stacking energy: -174.243 Base-Backbone interact. energy: -0.001 local terms energy: -158.967167 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -50.188 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: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -593.833885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.833885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.010759 (E_RNA) where: Base-Base interactions energy: -435.449 where: short stacking energy: -168.533 Base-Backbone interact. energy: -0.003 local terms energy: -158.558412 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -591.120149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.120149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.471853 (E_RNA) where: Base-Base interactions energy: -436.382 where: short stacking energy: -171.796 Base-Backbone interact. energy: -0.004 local terms energy: -155.086289 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -583.987831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.987831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.192957 (E_RNA) where: Base-Base interactions energy: -431.438 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.413 local terms energy: -152.342376 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -47.703 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: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -562.235681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.235681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.561800 (E_RNA) where: Base-Base interactions energy: -425.155 where: short stacking energy: -158.014 Base-Backbone interact. energy: -0.061 local terms energy: -137.345948 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -567.017937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.017937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.280760 (E_RNA) where: Base-Base interactions energy: -424.148 where: short stacking energy: -160.823 Base-Backbone interact. energy: -0.012 local terms energy: -143.120237 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -46.912 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: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -560.704872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.704872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.994551 (E_RNA) where: Base-Base interactions energy: -423.088 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.123 local terms energy: -137.783651 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -47.692 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: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -562.531255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.531255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.520979 (E_RNA) where: Base-Base interactions energy: -417.491 where: short stacking energy: -163.682 Base-Backbone interact. energy: -0.004 local terms energy: -146.513977 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -561.944017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.944017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.349076 (E_RNA) where: Base-Base interactions energy: -421.223 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.006 local terms energy: -141.120459 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -51.632 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: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -614.527179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.527179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.661358 (E_RNA) where: Base-Base interactions energy: -452.091 where: short stacking energy: -176.006 Base-Backbone interact. energy: -0.002 local terms energy: -162.567846 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -601.777417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.777417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.852001 (E_RNA) where: Base-Base interactions energy: -442.365 where: short stacking energy: -173.640 Base-Backbone interact. energy: -0.004 local terms energy: -159.483640 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -591.781175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.781175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.140242 (E_RNA) where: Base-Base interactions energy: -439.158 where: short stacking energy: -167.476 Base-Backbone interact. energy: -0.029 local terms energy: -156.552563 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.600 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -594.602222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.602222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.770604 (E_RNA) where: Base-Base interactions energy: -431.632 where: short stacking energy: -169.124 Base-Backbone interact. energy: -0.002 local terms energy: -163.136842 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -50.202 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: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -577.703330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.703330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.792031 (E_RNA) where: Base-Base interactions energy: -432.423 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.042 local terms energy: -145.326502 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -48.681 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: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -580.206087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.206087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.468630 (E_RNA) where: Base-Base interactions energy: -437.506 where: short stacking energy: -170.255 Base-Backbone interact. energy: -0.001 local terms energy: -142.961326 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -52.921 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -553.749760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.749760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.407775 (E_RNA) where: Base-Base interactions energy: -413.722 where: short stacking energy: -158.681 Base-Backbone interact. energy: -0.141 local terms energy: -140.545115 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -569.452256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.452256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.972757 (E_RNA) where: Base-Base interactions energy: -422.848 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.008 local terms energy: -147.116405 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -572.245134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.245134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.875107 (E_RNA) where: Base-Base interactions energy: -424.494 where: short stacking energy: -165.418 Base-Backbone interact. energy: -0.001 local terms energy: -148.380755 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -543.703451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.703451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.931547 (E_RNA) where: Base-Base interactions energy: -392.112 where: short stacking energy: -155.924 Base-Backbone interact. energy: -0.320 local terms energy: -152.499393 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -48.955 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: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -607.239870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.239870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.535723 (E_RNA) where: Base-Base interactions energy: -439.433 where: short stacking energy: -173.194 Base-Backbone interact. energy: -0.124 local terms energy: -170.634317 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.656 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -611.704446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.704446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.794446 (E_RNA) where: Base-Base interactions energy: -444.985 where: short stacking energy: -175.223 Base-Backbone interact. energy: -0.041 local terms energy: -166.767780 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -51.105 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: 413 Temperature: 1.000000 Total energy: -605.101647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.101647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.388115 (E_RNA) where: Base-Base interactions energy: -439.133 where: short stacking energy: -171.606 Base-Backbone interact. energy: -0.001 local terms energy: -166.658996 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -604.450080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.450080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.590589 (E_RNA) where: Base-Base interactions energy: -440.496 where: short stacking energy: -172.097 Base-Backbone interact. energy: -0.002 local terms energy: -164.093240 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -51.836 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -578.639615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.639615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.648612 (E_RNA) where: Base-Base interactions energy: -428.789 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.009 local terms energy: -149.850653 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.009 (S_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: 413 Temperature: 1.150000 Total energy: -580.883732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.883732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.775035 (E_RNA) where: Base-Base interactions energy: -434.094 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.042 local terms energy: -147.639048 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.891 (S_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: 413 Temperature: 1.200000 Total energy: -572.526518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.526518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.853186 (E_RNA) where: Base-Base interactions energy: -426.449 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.001 local terms energy: -146.403152 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -560.308314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.308314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.668115 (E_RNA) where: Base-Base interactions energy: -412.026 where: short stacking energy: -158.986 Base-Backbone interact. energy: -0.002 local terms energy: -148.640251 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -554.378328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.378328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.219343 (E_RNA) where: Base-Base interactions energy: -401.186 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.001 local terms energy: -154.032254 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -549.846269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.846269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.427946 (E_RNA) where: Base-Base interactions energy: -414.290 where: short stacking energy: -158.414 Base-Backbone interact. energy: -0.001 local terms energy: -136.137644 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -606.750570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.750570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.961746 (E_RNA) where: Base-Base interactions energy: -444.918 where: short stacking energy: -172.005 Base-Backbone interact. energy: -0.007 local terms energy: -162.036186 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -46.866 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: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -598.469698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.469698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.619152 (E_RNA) where: Base-Base interactions energy: -437.366 where: short stacking energy: -169.616 Base-Backbone interact. energy: -0.006 local terms energy: -161.600641 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -596.928011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.928011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.096890 (E_RNA) where: Base-Base interactions energy: -435.219 where: short stacking energy: -169.840 Base-Backbone interact. energy: -0.002 local terms energy: -161.875606 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -599.657845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.657845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.756968 (E_RNA) where: Base-Base interactions energy: -440.290 where: short stacking energy: -169.604 Base-Backbone interact. energy: -0.000 local terms energy: -159.467048 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -580.257247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.257247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.602585 (E_RNA) where: Base-Base interactions energy: -424.633 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.000 local terms energy: -155.969347 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -570.708642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.708642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.870069 (E_RNA) where: Base-Base interactions energy: -425.101 where: short stacking energy: -159.377 Base-Backbone interact. energy: -0.004 local terms energy: -147.504993 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -572.564519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.564519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.115854 (E_RNA) where: Base-Base interactions energy: -428.231 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.004 local terms energy: -146.156202 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -566.437431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.437431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.158832 (E_RNA) where: Base-Base interactions energy: -407.245 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.064 local terms energy: -159.849957 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -545.125887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.125887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.424497 (E_RNA) where: Base-Base interactions energy: -400.362 where: short stacking energy: -150.933 Base-Backbone interact. energy: -0.003 local terms energy: -145.060011 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -550.957018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.957018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.227730 (E_RNA) where: Base-Base interactions energy: -409.170 where: short stacking energy: -152.249 Base-Backbone interact. energy: -0.003 local terms energy: -142.055025 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -48.938 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: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -610.971776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.971776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.115314 (E_RNA) where: Base-Base interactions energy: -439.701 where: short stacking energy: -170.640 Base-Backbone interact. energy: -0.291 local terms energy: -171.123981 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -605.117066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.117066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.268215 (E_RNA) where: Base-Base interactions energy: -438.400 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.279 local terms energy: -166.588385 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -51.171 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: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -607.330293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.330293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.712462 (E_RNA) where: Base-Base interactions energy: -446.836 where: short stacking energy: -177.046 Base-Backbone interact. energy: -0.125 local terms energy: -160.750968 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -51.261 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: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -598.041566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.041566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.223649 (E_RNA) where: Base-Base interactions energy: -438.793 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.042 local terms energy: -159.388778 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -588.937232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.937232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.183224 (E_RNA) where: Base-Base interactions energy: -431.840 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.000 local terms energy: -157.343201 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -574.024456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.024456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.764797 (E_RNA) where: Base-Base interactions energy: -419.995 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.019 local terms energy: -154.769452 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -565.187389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.187389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.626027 (E_RNA) where: Base-Base interactions energy: -413.511 where: short stacking energy: -157.686 Base-Backbone interact. energy: -0.012 local terms energy: -152.103035 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -565.584181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.584181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.212304 (E_RNA) where: Base-Base interactions energy: -423.041 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.005 local terms energy: -143.166595 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -49.526 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: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -553.723653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.723653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.155399 (E_RNA) where: Base-Base interactions energy: -420.169 where: short stacking energy: -164.417 Base-Backbone interact. energy: -0.002 local terms energy: -133.983593 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -559.728362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.728362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.305288 (E_RNA) where: Base-Base interactions energy: -407.157 where: short stacking energy: -154.197 Base-Backbone interact. energy: -0.577 local terms energy: -152.571114 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -604.776438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.776438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.060015 (E_RNA) where: Base-Base interactions energy: -443.477 where: short stacking energy: -173.638 Base-Backbone interact. energy: -0.003 local terms energy: -161.891702 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -609.549820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.549820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.883749 (E_RNA) where: Base-Base interactions energy: -444.989 where: short stacking energy: -174.160 Base-Backbone interact. energy: -0.041 local terms energy: -164.853963 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -598.786876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.786876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.135967 (E_RNA) where: Base-Base interactions energy: -442.529 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.124 local terms energy: -156.483457 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -590.599526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.599526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.729629 (E_RNA) where: Base-Base interactions energy: -439.002 where: short stacking energy: -173.624 Base-Backbone interact. energy: -0.004 local terms energy: -151.723773 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -576.829672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.829672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.088658 (E_RNA) where: Base-Base interactions energy: -423.749 where: short stacking energy: -161.690 Base-Backbone interact. energy: -0.001 local terms energy: -153.339267 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -561.211671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.211671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.412508 (E_RNA) where: Base-Base interactions energy: -422.456 where: short stacking energy: -157.226 Base-Backbone interact. energy: -0.011 local terms energy: -143.905627 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.960 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -562.833545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.833545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.175228 (E_RNA) where: Base-Base interactions energy: -426.294 where: short stacking energy: -158.659 Base-Backbone interact. energy: -0.006 local terms energy: -136.874679 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -48.560 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: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -565.472001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.472001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.578081 (E_RNA) where: Base-Base interactions energy: -422.376 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.004 local terms energy: -143.197181 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -46.554 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: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -555.657420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.657420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.323790 (E_RNA) where: Base-Base interactions energy: -409.047 where: short stacking energy: -155.520 Base-Backbone interact. energy: -0.002 local terms energy: -147.274301 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -551.548277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.548277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.284889 (E_RNA) where: Base-Base interactions energy: -406.291 where: short stacking energy: -154.217 Base-Backbone interact. energy: -0.157 local terms energy: -145.836321 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -51.117 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: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -603.849523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.849523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.298154 (E_RNA) where: Base-Base interactions energy: -444.038 where: short stacking energy: -171.878 Base-Backbone interact. energy: -0.043 local terms energy: -160.217897 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -48.415 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: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -604.401998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.401998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.520110 (E_RNA) where: Base-Base interactions energy: -435.354 where: short stacking energy: -171.398 Base-Backbone interact. energy: -0.004 local terms energy: -169.162118 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -595.270165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.270165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.461245 (E_RNA) where: Base-Base interactions energy: -435.951 where: short stacking energy: -165.520 Base-Backbone interact. energy: -0.001 local terms energy: -159.509176 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -583.882137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.882137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.427441 (E_RNA) where: Base-Base interactions energy: -427.149 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.001 local terms energy: -157.277447 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -585.083891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.083891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.181245 (E_RNA) where: Base-Base interactions energy: -439.101 where: short stacking energy: -171.317 Base-Backbone interact. energy: -0.000 local terms energy: -146.080290 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -49.254 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: 417 Temperature: 1.150000 Total energy: -567.233794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.233794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.195366 (E_RNA) where: Base-Base interactions energy: -421.672 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.001 local terms energy: -146.521839 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -49.595 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: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -567.627842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.627842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.888024 (E_RNA) where: Base-Base interactions energy: -421.710 where: short stacking energy: -161.778 Base-Backbone interact. energy: 0.669 local terms energy: -146.846984 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -48.670 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: 417 Temperature: 1.250000 Total energy: -568.204643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.204643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.307514 (E_RNA) where: Base-Base interactions energy: -424.351 where: short stacking energy: -160.718 Base-Backbone interact. energy: -0.003 local terms energy: -143.953029 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -562.601474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.601474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.796874 (E_RNA) where: Base-Base interactions energy: -416.993 where: short stacking energy: -154.711 Base-Backbone interact. energy: -0.001 local terms energy: -145.803300 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -49.755 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: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -545.076548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.076548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.197099 (E_RNA) where: Base-Base interactions energy: -405.652 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.003 local terms energy: -139.541982 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -45.922 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: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -605.435666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.435666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.580167 (E_RNA) where: Base-Base interactions energy: -438.625 where: short stacking energy: -170.787 Base-Backbone interact. energy: -0.006 local terms energy: -166.949747 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -601.319311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.319311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.417313 (E_RNA) where: Base-Base interactions energy: -443.835 where: short stacking energy: -170.402 Base-Backbone interact. energy: -0.156 local terms energy: -157.425568 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -48.125 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: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -605.245471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.245471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.723106 (E_RNA) where: Base-Base interactions energy: -445.082 where: short stacking energy: -174.252 Base-Backbone interact. energy: -0.000 local terms energy: -160.640498 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -50.283 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: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -587.384231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.384231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.575934 (E_RNA) where: Base-Base interactions energy: -433.481 where: short stacking energy: -166.461 Base-Backbone interact. energy: -0.001 local terms energy: -154.094513 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -583.239806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.239806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.570881 (E_RNA) where: Base-Base interactions energy: -429.154 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.129 local terms energy: -154.287546 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -580.727391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.727391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.031918 (E_RNA) where: Base-Base interactions energy: -433.846 where: short stacking energy: -172.492 Base-Backbone interact. energy: -0.315 local terms energy: -146.870956 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -47.217 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: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -583.329123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.329123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.611954 (E_RNA) where: Base-Base interactions energy: -425.271 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.002 local terms energy: -158.339491 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -539.433410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.433410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.123064 (E_RNA) where: Base-Base interactions energy: -396.728 where: short stacking energy: -143.248 Base-Backbone interact. energy: -0.013 local terms energy: -143.884951 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -549.206560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.206560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.705432 (E_RNA) where: Base-Base interactions energy: -408.952 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.004 local terms energy: -140.748955 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -49.771 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: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -552.021800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.021800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.447664 (E_RNA) where: Base-Base interactions energy: -419.825 where: short stacking energy: -163.158 Base-Backbone interact. energy: -0.014 local terms energy: -132.608227 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -47.492 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: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -615.169866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.169866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.331106 (E_RNA) where: Base-Base interactions energy: -447.505 where: short stacking energy: -176.175 Base-Backbone interact. energy: 0.440 local terms energy: -168.266683 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -606.205987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.205987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.461194 (E_RNA) where: Base-Base interactions energy: -442.385 where: short stacking energy: -173.987 Base-Backbone interact. energy: -0.005 local terms energy: -164.071849 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -51.470 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: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -599.637048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.637048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.886474 (E_RNA) where: Base-Base interactions energy: -439.999 where: short stacking energy: -170.809 Base-Backbone interact. energy: -0.122 local terms energy: -160.196828 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -576.873149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.873149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.143997 (E_RNA) where: Base-Base interactions energy: -429.677 where: short stacking energy: -167.424 Base-Backbone interact. energy: -0.001 local terms energy: -147.466180 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -47.921 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: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -578.800863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.800863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.287189 (E_RNA) where: Base-Base interactions energy: -423.574 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.331 local terms energy: -155.381319 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -49.391 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: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -570.986287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.986287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.268687 (E_RNA) where: Base-Base interactions energy: -423.782 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.049 local terms energy: -147.437639 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -573.294072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.294072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.555555 (E_RNA) where: Base-Base interactions energy: -425.703 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.283 local terms energy: -148.157341 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -563.342904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.342904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.681717 (E_RNA) where: Base-Base interactions energy: -424.569 where: short stacking energy: -164.721 Base-Backbone interact. energy: -0.122 local terms energy: -138.989975 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -548.378063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.378063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.605750 (E_RNA) where: Base-Base interactions energy: -410.279 where: short stacking energy: -158.245 Base-Backbone interact. energy: -0.023 local terms energy: -139.271641 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -544.981384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.981384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.463897 (E_RNA) where: Base-Base interactions energy: -411.572 where: short stacking energy: -156.085 Base-Backbone interact. energy: -0.002 local terms energy: -133.889045 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -610.882402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.882402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.047545 (E_RNA) where: Base-Base interactions energy: -448.098 where: short stacking energy: -176.926 Base-Backbone interact. energy: -0.001 local terms energy: -162.948386 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -615.912907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.912907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.134578 (E_RNA) where: Base-Base interactions energy: -451.639 where: short stacking energy: -175.046 Base-Backbone interact. energy: -0.001 local terms energy: -164.494888 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -584.946455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.946455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.288022 (E_RNA) where: Base-Base interactions energy: -429.077 where: short stacking energy: -167.266 Base-Backbone interact. energy: -0.001 local terms energy: -156.210424 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -48.657 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: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -584.713016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.713016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.246530 (E_RNA) where: Base-Base interactions energy: -439.128 where: short stacking energy: -173.386 Base-Backbone interact. energy: -0.011 local terms energy: -150.444194 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.336 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -578.032676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.032676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.268452 (E_RNA) where: Base-Base interactions energy: -434.994 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.004 local terms energy: -143.271346 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -47.139 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: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -585.376006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.376006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.847987 (E_RNA) where: Base-Base interactions energy: -424.046 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.707 local terms energy: -161.094608 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -49.593 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: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -566.647209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.647209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.051529 (E_RNA) where: Base-Base interactions energy: -414.460 where: short stacking energy: -160.509 Base-Backbone interact. energy: -0.003 local terms energy: -152.588943 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -48.831 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: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -557.347744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.347744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.807524 (E_RNA) where: Base-Base interactions energy: -407.730 where: short stacking energy: -152.682 Base-Backbone interact. energy: -0.004 local terms energy: -150.102193 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -534.153749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.153749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.621666 (E_RNA) where: Base-Base interactions energy: -417.496 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.018 local terms energy: -117.107948 where: bonds (distance) C4'-P energy: -6.597 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -46.293 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: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -545.881787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.881787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.377298 (E_RNA) where: Base-Base interactions energy: -411.759 where: short stacking energy: -154.053 Base-Backbone interact. energy: -0.003 local terms energy: -134.615497 where: bonds (distance) C4'-P energy: -11.380 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -46.643 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: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -613.753647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.753647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.838315 (E_RNA) where: Base-Base interactions energy: -446.607 where: short stacking energy: -172.471 Base-Backbone interact. energy: -0.004 local terms energy: -167.226605 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -52.779 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -608.627580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.627580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.691157 (E_RNA) where: Base-Base interactions energy: -445.296 where: short stacking energy: -168.350 Base-Backbone interact. energy: -0.001 local terms energy: -163.393360 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -50.857 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: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -591.364808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.364808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.621663 (E_RNA) where: Base-Base interactions energy: -435.895 where: short stacking energy: -170.139 Base-Backbone interact. energy: -0.005 local terms energy: -155.721187 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -602.471485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.471485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.567913 (E_RNA) where: Base-Base interactions energy: -437.455 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.046 local terms energy: -165.067239 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -578.341126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.341126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.748367 (E_RNA) where: Base-Base interactions energy: -431.057 where: short stacking energy: -164.939 Base-Backbone interact. energy: -0.007 local terms energy: -147.684533 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -574.848571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.848571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.081546 (E_RNA) where: Base-Base interactions energy: -431.597 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.002 local terms energy: -144.698123 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -579.647755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.647755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.076591 (E_RNA) where: Base-Base interactions energy: -429.108 where: short stacking energy: -171.453 Base-Backbone interact. energy: -0.000 local terms energy: -150.967839 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -50.332 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: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -555.104809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.104809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.149602 (E_RNA) where: Base-Base interactions energy: -423.136 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.297 local terms energy: -131.717050 where: bonds (distance) C4'-P energy: -9.053 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -554.975537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.975537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.305950 (E_RNA) where: Base-Base interactions energy: -409.779 where: short stacking energy: -154.040 Base-Backbone interact. energy: -0.003 local terms energy: -145.523660 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -50.712 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: 421 Temperature: 1.350000 Total energy: -543.072835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.072835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.811749 (E_RNA) where: Base-Base interactions energy: -408.824 where: short stacking energy: -154.823 Base-Backbone interact. energy: -0.001 local terms energy: -134.986802 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -46.504 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: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -603.456672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.456672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.583641 (E_RNA) where: Base-Base interactions energy: -438.068 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.011 local terms energy: -165.504747 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -49.425 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: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -605.387015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.387015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.715164 (E_RNA) where: Base-Base interactions energy: -435.713 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.005 local terms energy: -169.996874 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -51.040 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: 422 Temperature: 1.000000 Total energy: -595.428326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.428326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.614317 (E_RNA) where: Base-Base interactions energy: -429.497 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.005 local terms energy: -166.112340 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -50.127 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: 422 Temperature: 1.050000 Total energy: -586.478523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.478523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.675341 (E_RNA) where: Base-Base interactions energy: -429.180 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.002 local terms energy: -157.493498 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -571.813102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.813102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.191541 (E_RNA) where: Base-Base interactions energy: -422.956 where: short stacking energy: -160.917 Base-Backbone interact. energy: -0.003 local terms energy: -149.232220 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -46.706 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: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -573.069202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.069202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.316241 (E_RNA) where: Base-Base interactions energy: -432.596 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.003 local terms energy: -140.716597 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -581.896815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.896815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.171232 (E_RNA) where: Base-Base interactions energy: -422.996 where: short stacking energy: -162.330 Base-Backbone interact. energy: -0.003 local terms energy: -159.172094 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -49.855 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: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -551.942795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.942795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.441265 (E_RNA) where: Base-Base interactions energy: -398.181 where: short stacking energy: -156.385 Base-Backbone interact. energy: -0.009 local terms energy: -154.251899 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -550.039611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.039611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.437225 (E_RNA) where: Base-Base interactions energy: -406.362 where: short stacking energy: -155.314 Base-Backbone interact. energy: -0.004 local terms energy: -144.271898 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -552.184138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.184138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.583764 (E_RNA) where: Base-Base interactions energy: -417.574 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.079 local terms energy: -134.930988 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -47.877 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: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -602.685603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.685603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.109700 (E_RNA) where: Base-Base interactions energy: -449.036 where: short stacking energy: -172.329 Base-Backbone interact. energy: -0.011 local terms energy: -154.062180 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -51.797 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: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -594.352856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.352856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.434722 (E_RNA) where: Base-Base interactions energy: -434.671 where: short stacking energy: -166.259 Base-Backbone interact. energy: -0.291 local terms energy: -159.472573 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -50.433 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: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -597.727200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.727200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.868882 (E_RNA) where: Base-Base interactions energy: -431.375 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.000 local terms energy: -166.493700 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -577.969103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.969103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.092200 (E_RNA) where: Base-Base interactions energy: -426.557 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.005 local terms energy: -151.529615 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -47.086 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: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -583.471104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.471104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.781778 (E_RNA) where: Base-Base interactions energy: -437.628 where: short stacking energy: -171.295 Base-Backbone interact. energy: -0.007 local terms energy: -146.146210 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -50.004 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: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -566.730469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.730469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.068830 (E_RNA) where: Base-Base interactions energy: -417.016 where: short stacking energy: -167.825 Base-Backbone interact. energy: -0.280 local terms energy: -149.772402 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -46.979 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: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -572.300010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.300010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.148028 (E_RNA) where: Base-Base interactions energy: -416.893 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.122 local terms energy: -156.938104 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -551.488253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.488253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.040177 (E_RNA) where: Base-Base interactions energy: -410.061 where: short stacking energy: -154.942 Base-Backbone interact. energy: 0.045 local terms energy: -142.024744 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -534.651759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.651759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.942394 (E_RNA) where: Base-Base interactions energy: -410.719 where: short stacking energy: -155.711 Base-Backbone interact. energy: -0.002 local terms energy: -124.958349 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -556.980721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.980721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.642035 (E_RNA) where: Base-Base interactions energy: -406.067 where: short stacking energy: -158.784 Base-Backbone interact. energy: -0.001 local terms energy: -151.917036 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -607.685846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.685846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.789968 (E_RNA) where: Base-Base interactions energy: -444.108 where: short stacking energy: -175.021 Base-Backbone interact. energy: -0.003 local terms energy: -163.678434 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -592.966884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.966884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.731752 (E_RNA) where: Base-Base interactions energy: -429.532 where: short stacking energy: -167.596 Base-Backbone interact. energy: -0.071 local terms energy: -164.128676 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -49.588 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: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -592.916303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.916303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.032445 (E_RNA) where: Base-Base interactions energy: -438.534 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.000 local terms energy: -154.498102 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -592.446444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.446444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.677588 (E_RNA) where: Base-Base interactions energy: -434.303 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.002 local terms energy: -158.373074 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -582.514198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.514198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.031378 (E_RNA) where: Base-Base interactions energy: -443.491 where: short stacking energy: -175.380 Base-Backbone interact. energy: -0.003 local terms energy: -139.537384 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -12.401 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -49.737 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: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -575.205729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.205729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.539907 (E_RNA) where: Base-Base interactions energy: -430.376 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.243 local terms energy: -145.099908 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -539.376133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.376133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.703894 (E_RNA) where: Base-Base interactions energy: -406.746 where: short stacking energy: -153.653 Base-Backbone interact. energy: -0.671 local terms energy: -132.486993 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -45.334 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -555.054132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.054132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.381465 (E_RNA) where: Base-Base interactions energy: -418.422 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.007 local terms energy: -138.179173 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -546.017255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.017255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.326970 (E_RNA) where: Base-Base interactions energy: -414.953 where: short stacking energy: -155.779 Base-Backbone interact. energy: -0.004 local terms energy: -132.123858 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -563.032265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.032265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.123623 (E_RNA) where: Base-Base interactions energy: -424.510 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.001 local terms energy: -138.613011 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -51.287 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: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -599.375169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.375169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.654503 (E_RNA) where: Base-Base interactions energy: -441.629 where: short stacking energy: -170.667 Base-Backbone interact. energy: -0.002 local terms energy: -158.024199 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -48.003 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: 425 Temperature: 0.950000 Total energy: -601.679690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.679690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.736931 (E_RNA) where: Base-Base interactions energy: -438.318 where: short stacking energy: -171.721 Base-Backbone interact. energy: -0.001 local terms energy: -163.417736 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -601.204778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.204778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.344059 (E_RNA) where: Base-Base interactions energy: -446.081 where: short stacking energy: -176.140 Base-Backbone interact. energy: -0.569 local terms energy: -154.694512 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -52.733 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: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -598.830116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.830116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.167181 (E_RNA) where: Base-Base interactions energy: -433.164 where: short stacking energy: -167.640 Base-Backbone interact. energy: -0.075 local terms energy: -165.927991 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -51.808 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: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -580.304158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.304158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.782978 (E_RNA) where: Base-Base interactions energy: -428.765 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.018 local terms energy: -152.000409 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -572.730408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.730408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.025891 (E_RNA) where: Base-Base interactions energy: -420.498 where: short stacking energy: -165.276 Base-Backbone interact. energy: -0.001 local terms energy: -152.819599 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -550.698671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.698671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.975687 (E_RNA) where: Base-Base interactions energy: -406.765 where: short stacking energy: -150.273 Base-Backbone interact. energy: -0.039 local terms energy: -144.610689 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -565.772691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.772691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.935074 (E_RNA) where: Base-Base interactions energy: -416.485 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.011 local terms energy: -149.438916 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -46.172 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: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -545.753675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.753675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.084837 (E_RNA) where: Base-Base interactions energy: -413.340 where: short stacking energy: -156.618 Base-Backbone interact. energy: -0.005 local terms energy: -136.675652 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.936 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -548.161168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.161168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.490737 (E_RNA) where: Base-Base interactions energy: -408.640 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.007 local terms energy: -139.843949 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -47.058 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: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -607.706418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.706418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.881050 (E_RNA) where: Base-Base interactions energy: -444.048 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.002 local terms energy: -163.830642 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -52.228 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: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -597.676122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.676122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.934208 (E_RNA) where: Base-Base interactions energy: -435.457 where: short stacking energy: -163.932 Base-Backbone interact. energy: 0.645 local terms energy: -163.122474 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -594.809757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.809757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.078610 (E_RNA) where: Base-Base interactions energy: -434.529 where: short stacking energy: -170.679 Base-Backbone interact. energy: -0.156 local terms energy: -160.393398 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -51.416 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: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -594.081605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.081605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.511353 (E_RNA) where: Base-Base interactions energy: -432.713 where: short stacking energy: -169.992 Base-Backbone interact. energy: -0.001 local terms energy: -161.797560 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -49.913 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: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -582.289534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.289534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.727785 (E_RNA) where: Base-Base interactions energy: -418.687 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.142 local terms energy: -163.899405 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -577.240553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.240553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.261607 (E_RNA) where: Base-Base interactions energy: -424.351 where: short stacking energy: -164.970 Base-Backbone interact. energy: -0.003 local terms energy: -154.111119 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -569.305428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.305428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.699301 (E_RNA) where: Base-Base interactions energy: -419.201 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.002 local terms energy: -150.511166 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -556.149777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.149777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.409946 (E_RNA) where: Base-Base interactions energy: -415.417 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.002 local terms energy: -140.990874 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -49.411 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: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -562.574270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.574270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.578069 (E_RNA) where: Base-Base interactions energy: -412.832 where: short stacking energy: -160.623 Base-Backbone interact. energy: -0.002 local terms energy: -149.743594 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -521.982854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.982854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.031548 (E_RNA) where: Base-Base interactions energy: -397.387 where: short stacking energy: -153.891 Base-Backbone interact. energy: -0.004 local terms energy: -125.875193 where: bonds (distance) C4'-P energy: -7.338 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -610.879536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.879536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.992775 (E_RNA) where: Base-Base interactions energy: -449.900 where: short stacking energy: -171.328 Base-Backbone interact. energy: -0.002 local terms energy: -161.090546 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -49.559 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: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -603.707777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.707777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.881349 (E_RNA) where: Base-Base interactions energy: -434.588 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.238 local terms energy: -169.100375 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -586.963937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.963937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.182398 (E_RNA) where: Base-Base interactions energy: -425.356 where: short stacking energy: -157.188 Base-Backbone interact. energy: -0.013 local terms energy: -161.813124 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -592.193215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.193215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.261326 (E_RNA) where: Base-Base interactions energy: -440.503 where: short stacking energy: -172.937 Base-Backbone interact. energy: -0.002 local terms energy: -151.756314 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -582.359010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.359010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.466827 (E_RNA) where: Base-Base interactions energy: -434.436 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.001 local terms energy: -148.357886 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -570.677207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.677207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.393831 (E_RNA) where: Base-Base interactions energy: -421.822 where: short stacking energy: -162.957 Base-Backbone interact. energy: -0.219 local terms energy: -150.098635 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -578.265853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.265853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.553067 (E_RNA) where: Base-Base interactions energy: -426.000 where: short stacking energy: -162.066 Base-Backbone interact. energy: -0.001 local terms energy: -152.551605 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -568.216919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.216919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.608041 (E_RNA) where: Base-Base interactions energy: -413.777 where: short stacking energy: -157.870 Base-Backbone interact. energy: -0.001 local terms energy: -154.829803 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -543.418627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.418627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.583175 (E_RNA) where: Base-Base interactions energy: -408.531 where: short stacking energy: -157.745 Base-Backbone interact. energy: -0.007 local terms energy: -136.255383 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -510.842395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.842395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.283336 (E_RNA) where: Base-Base interactions energy: -373.785 where: short stacking energy: -142.504 Base-Backbone interact. energy: -0.301 local terms energy: -137.197447 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -43.424 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: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -604.730669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.730669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.955605 (E_RNA) where: Base-Base interactions energy: -445.556 where: short stacking energy: -169.932 Base-Backbone interact. energy: -0.000 local terms energy: -159.399452 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -49.608 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: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -607.057622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.057622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.209878 (E_RNA) where: Base-Base interactions energy: -437.701 where: short stacking energy: -165.775 Base-Backbone interact. energy: -0.002 local terms energy: -170.113261 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -589.870951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.870951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.633369 (E_RNA) where: Base-Base interactions energy: -430.832 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.041 local terms energy: -159.759924 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -592.098879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.098879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.434056 (E_RNA) where: Base-Base interactions energy: -434.625 where: short stacking energy: -173.222 Base-Backbone interact. energy: -0.014 local terms energy: -157.794925 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -588.296374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.296374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.552148 (E_RNA) where: Base-Base interactions energy: -438.341 where: short stacking energy: -173.199 Base-Backbone interact. energy: 0.072 local terms energy: -150.418009 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -574.724131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.724131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.419243 (E_RNA) where: Base-Base interactions energy: -419.717 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.000 local terms energy: -155.701707 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -569.947666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.947666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.232004 (E_RNA) where: Base-Base interactions energy: -425.717 where: short stacking energy: -164.918 Base-Backbone interact. energy: -0.256 local terms energy: -144.259303 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -573.729401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.729401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.981405 (E_RNA) where: Base-Base interactions energy: -425.917 where: short stacking energy: -168.559 Base-Backbone interact. energy: -0.011 local terms energy: -148.053659 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -48.562 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: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -555.769257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.769257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.366422 (E_RNA) where: Base-Base interactions energy: -411.263 where: short stacking energy: -157.517 Base-Backbone interact. energy: -0.010 local terms energy: -145.093522 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -50.569 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: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -532.551446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.551446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.063499 (E_RNA) where: Base-Base interactions energy: -405.134 where: short stacking energy: -156.834 Base-Backbone interact. energy: -0.006 local terms energy: -128.885929 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -597.990204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.990204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.208297 (E_RNA) where: Base-Base interactions energy: -433.168 where: short stacking energy: -163.705 Base-Backbone interact. energy: -0.239 local terms energy: -165.349975 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -606.761114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.761114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.920729 (E_RNA) where: Base-Base interactions energy: -446.346 where: short stacking energy: -173.714 Base-Backbone interact. energy: -0.001 local terms energy: -160.579304 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.160 (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: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -596.398676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.398676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.816013 (E_RNA) where: Base-Base interactions energy: -440.130 where: short stacking energy: -173.003 Base-Backbone interact. energy: -0.002 local terms energy: -156.683670 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -48.701 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: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -584.445886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.445886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.795004 (E_RNA) where: Base-Base interactions energy: -434.869 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.001 local terms energy: -151.596186 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -590.068987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.068987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.236340 (E_RNA) where: Base-Base interactions energy: -424.732 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.042 local terms energy: -165.462623 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -572.447946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.447946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.455976 (E_RNA) where: Base-Base interactions energy: -414.558 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.003 local terms energy: -157.895612 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -47.060 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: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -577.964854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.964854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.184800 (E_RNA) where: Base-Base interactions energy: -432.628 where: short stacking energy: -168.088 Base-Backbone interact. energy: -0.015 local terms energy: -146.704968 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -567.033001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.033001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.619691 (E_RNA) where: Base-Base interactions energy: -416.535 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.003 local terms energy: -151.081473 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -542.121789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.121789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.677237 (E_RNA) where: Base-Base interactions energy: -398.157 where: short stacking energy: -155.846 Base-Backbone interact. energy: -0.001 local terms energy: -144.518914 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -547.679802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.679802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.200163 (E_RNA) where: Base-Base interactions energy: -417.422 where: short stacking energy: -159.960 Base-Backbone interact. energy: -0.005 local terms energy: -130.773626 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -49.189 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: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -607.904597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.904597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.419085 (E_RNA) where: Base-Base interactions energy: -440.669 where: short stacking energy: -169.031 Base-Backbone interact. energy: -0.001 local terms energy: -167.749136 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -50.437 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: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -598.309228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.309228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.631815 (E_RNA) where: Base-Base interactions energy: -437.430 where: short stacking energy: -168.163 Base-Backbone interact. energy: -0.077 local terms energy: -161.124976 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -51.586 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: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -591.144151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.144151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.202548 (E_RNA) where: Base-Base interactions energy: -429.795 where: short stacking energy: -168.454 Base-Backbone interact. energy: -0.006 local terms energy: -162.845196 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -589.626579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.626579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.813107 (E_RNA) where: Base-Base interactions energy: -434.406 where: short stacking energy: -169.216 Base-Backbone interact. energy: -0.007 local terms energy: -155.400115 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -51.426 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: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -588.563286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.563286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.837832 (E_RNA) where: Base-Base interactions energy: -428.682 where: short stacking energy: -167.356 Base-Backbone interact. energy: -0.001 local terms energy: -160.154608 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -578.955236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.955236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.282999 (E_RNA) where: Base-Base interactions energy: -428.658 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.002 local terms energy: -150.622824 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -567.645257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.645257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.015408 (E_RNA) where: Base-Base interactions energy: -423.183 where: short stacking energy: -162.814 Base-Backbone interact. energy: 0.158 local terms energy: -144.990413 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -47.903 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: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -559.965062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.965062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.461959 (E_RNA) where: Base-Base interactions energy: -418.128 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.014 local terms energy: -143.901606 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -552.753652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.753652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.279440 (E_RNA) where: Base-Base interactions energy: -412.818 where: short stacking energy: -158.541 Base-Backbone interact. energy: -0.000 local terms energy: -140.460990 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -45.955 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: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -545.263191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.263191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.941450 (E_RNA) where: Base-Base interactions energy: -398.585 where: short stacking energy: -155.067 Base-Backbone interact. energy: -0.170 local terms energy: -147.186234 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -607.490736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.490736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.690653 (E_RNA) where: Base-Base interactions energy: -453.231 where: short stacking energy: -181.599 Base-Backbone interact. energy: -0.279 local terms energy: -156.205959 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -596.540013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.540013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.741618 (E_RNA) where: Base-Base interactions energy: -439.220 where: short stacking energy: -167.463 Base-Backbone interact. energy: -0.047 local terms energy: -157.475023 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -51.165 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: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -590.723922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.723922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.001297 (E_RNA) where: Base-Base interactions energy: -437.344 where: short stacking energy: -170.286 Base-Backbone interact. energy: -0.004 local terms energy: -153.653265 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -51.447 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: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -590.665854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.665854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.896313 (E_RNA) where: Base-Base interactions energy: -431.312 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.122 local terms energy: -159.462555 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -596.415092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.415092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.665949 (E_RNA) where: Base-Base interactions energy: -433.541 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.001 local terms energy: -163.123448 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -50.664 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: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -570.160854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.160854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.420520 (E_RNA) where: Base-Base interactions energy: -416.132 where: short stacking energy: -158.804 Base-Backbone interact. energy: 0.008 local terms energy: -154.296380 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -571.107337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.107337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.558214 (E_RNA) where: Base-Base interactions energy: -419.799 where: short stacking energy: -158.081 Base-Backbone interact. energy: -0.042 local terms energy: -151.716726 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -571.783976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.783976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.197880 (E_RNA) where: Base-Base interactions energy: -423.544 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.002 local terms energy: -148.651992 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -552.853908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.853908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.459373 (E_RNA) where: Base-Base interactions energy: -408.513 where: short stacking energy: -154.880 Base-Backbone interact. energy: 1.242 local terms energy: -146.188227 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -527.449810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.449810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.214492 (E_RNA) where: Base-Base interactions energy: -396.984 where: short stacking energy: -149.884 Base-Backbone interact. energy: -0.023 local terms energy: -131.207508 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -45.734 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: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -615.409006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.409006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.520883 (E_RNA) where: Base-Base interactions energy: -450.506 where: short stacking energy: -174.331 Base-Backbone interact. energy: -0.001 local terms energy: -165.672868 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -609.953095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.953095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.145523 (E_RNA) where: Base-Base interactions energy: -453.064 where: short stacking energy: -177.405 Base-Backbone interact. energy: -0.004 local terms energy: -157.076843 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -47.842 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: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -596.906121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.906121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.047088 (E_RNA) where: Base-Base interactions energy: -438.265 where: short stacking energy: -167.333 Base-Backbone interact. energy: -0.002 local terms energy: -158.780188 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -600.018602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.018602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.297433 (E_RNA) where: Base-Base interactions energy: -432.771 where: short stacking energy: -167.009 Base-Backbone interact. energy: -0.013 local terms energy: -167.513872 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -49.862 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: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -572.221864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.221864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.453299 (E_RNA) where: Base-Base interactions energy: -427.712 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.003 local terms energy: -145.908222 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -577.208008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.208008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.613614 (E_RNA) where: Base-Base interactions energy: -426.518 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.001 local terms energy: -151.095127 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -568.757095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.757095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.102088 (E_RNA) where: Base-Base interactions energy: -415.992 where: short stacking energy: -158.048 Base-Backbone interact. energy: -0.007 local terms energy: -153.103375 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -46.116 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: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -553.037000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.037000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.471599 (E_RNA) where: Base-Base interactions energy: -409.092 where: short stacking energy: -154.992 Base-Backbone interact. energy: -0.004 local terms energy: -144.375144 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -47.999 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: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -533.557332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.557332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.739581 (E_RNA) where: Base-Base interactions energy: -403.465 where: short stacking energy: -153.097 Base-Backbone interact. energy: -0.282 local terms energy: -129.992092 where: bonds (distance) C4'-P energy: -9.069 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -545.373707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.373707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.697954 (E_RNA) where: Base-Base interactions energy: -406.953 where: short stacking energy: -153.697 Base-Backbone interact. energy: -0.002 local terms energy: -138.742815 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -43.209 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: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -617.778503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.778503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.893956 (E_RNA) where: Base-Base interactions energy: -446.987 where: short stacking energy: -174.455 Base-Backbone interact. energy: -0.000 local terms energy: -170.906611 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -604.989263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.989263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.263622 (E_RNA) where: Base-Base interactions energy: -441.247 where: short stacking energy: -170.752 Base-Backbone interact. energy: -0.578 local terms energy: -164.172859 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -590.350678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.350678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.569140 (E_RNA) where: Base-Base interactions energy: -438.879 where: short stacking energy: -170.203 Base-Backbone interact. energy: -0.042 local terms energy: -151.647537 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -49.770 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: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -583.658215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.658215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.862413 (E_RNA) where: Base-Base interactions energy: -427.182 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.013 local terms energy: -156.667131 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -599.602619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.602619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.700101 (E_RNA) where: Base-Base interactions energy: -446.112 where: short stacking energy: -172.511 Base-Backbone interact. energy: -0.013 local terms energy: -153.575411 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -50.073 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: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -576.285472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.285472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.779509 (E_RNA) where: Base-Base interactions energy: -433.068 where: short stacking energy: -168.405 Base-Backbone interact. energy: -0.002 local terms energy: -143.709019 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -48.541 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: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -564.153154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.153154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.235804 (E_RNA) where: Base-Base interactions energy: -420.049 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.052 local terms energy: -144.135317 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -46.295 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: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -560.972616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.972616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.504895 (E_RNA) where: Base-Base interactions energy: -412.248 where: short stacking energy: -158.248 Base-Backbone interact. energy: -0.007 local terms energy: -149.249804 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -49.365 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: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -563.724229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.724229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.940600 (E_RNA) where: Base-Base interactions energy: -416.427 where: short stacking energy: -160.947 Base-Backbone interact. energy: -0.125 local terms energy: -147.388918 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -48.670 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: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -545.125594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.125594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.228530 (E_RNA) where: Base-Base interactions energy: -406.529 where: short stacking energy: -154.010 Base-Backbone interact. energy: -0.173 local terms energy: -139.068490 where: bonds (distance) C4'-P energy: -7.865 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -612.792345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.792345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.893809 (E_RNA) where: Base-Base interactions energy: -443.669 where: short stacking energy: -172.304 Base-Backbone interact. energy: -0.001 local terms energy: -169.223931 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -51.336 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: 434 Temperature: 0.950000 Total energy: -595.197858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.197858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.602847 (E_RNA) where: Base-Base interactions energy: -436.904 where: short stacking energy: -172.584 Base-Backbone interact. energy: -0.001 local terms energy: -158.697249 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -596.635549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.635549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.773257 (E_RNA) where: Base-Base interactions energy: -438.946 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.258 local terms energy: -159.280314 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.711 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -587.625980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.625980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.741808 (E_RNA) where: Base-Base interactions energy: -426.651 where: short stacking energy: -159.536 Base-Backbone interact. energy: -0.001 local terms energy: -161.443860 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -586.286127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.286127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.479789 (E_RNA) where: Base-Base interactions energy: -432.091 where: short stacking energy: -167.468 Base-Backbone interact. energy: -0.122 local terms energy: -154.265956 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -594.941044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.941044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.168414 (E_RNA) where: Base-Base interactions energy: -433.883 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.001 local terms energy: -161.284884 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -51.225 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: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -577.616641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.616641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.029654 (E_RNA) where: Base-Base interactions energy: -423.501 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.123 local terms energy: -154.405627 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -555.182203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.182203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.266693 (E_RNA) where: Base-Base interactions energy: -414.934 where: short stacking energy: -158.056 Base-Backbone interact. energy: -0.004 local terms energy: -140.328370 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -48.264 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: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -560.229222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.229222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.715601 (E_RNA) where: Base-Base interactions energy: -416.892 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.006 local terms energy: -143.817807 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -48.354 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: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -553.948072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.948072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.590229 (E_RNA) where: Base-Base interactions energy: -412.822 where: short stacking energy: -160.474 Base-Backbone interact. energy: -0.122 local terms energy: -141.646369 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -50.141 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: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -611.125795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.125795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.261746 (E_RNA) where: Base-Base interactions energy: -439.522 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.001 local terms energy: -171.738695 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -601.740549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.740549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.836494 (E_RNA) where: Base-Base interactions energy: -440.713 where: short stacking energy: -171.662 Base-Backbone interact. energy: -0.000 local terms energy: -162.603808 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -596.854682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.854682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.096353 (E_RNA) where: Base-Base interactions energy: -439.624 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.056 local terms energy: -158.354674 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -591.977209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.977209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.158330 (E_RNA) where: Base-Base interactions energy: -436.893 where: short stacking energy: -167.942 Base-Backbone interact. energy: -0.001 local terms energy: -155.264930 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -580.790950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.790950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.052446 (E_RNA) where: Base-Base interactions energy: -420.767 where: short stacking energy: -162.877 Base-Backbone interact. energy: -0.587 local terms energy: -159.698490 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -587.783518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.783518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.030612 (E_RNA) where: Base-Base interactions energy: -431.831 where: short stacking energy: -172.347 Base-Backbone interact. energy: -0.123 local terms energy: -156.076253 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -568.910117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.910117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.371525 (E_RNA) where: Base-Base interactions energy: -415.629 where: short stacking energy: -152.688 Base-Backbone interact. energy: -0.281 local terms energy: -153.461442 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -48.130 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: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -563.112860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.112860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.669636 (E_RNA) where: Base-Base interactions energy: -416.999 where: short stacking energy: -158.966 Base-Backbone interact. energy: -0.003 local terms energy: -146.668156 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -555.963902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.963902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.307028 (E_RNA) where: Base-Base interactions energy: -406.646 where: short stacking energy: -157.194 Base-Backbone interact. energy: -0.002 local terms energy: -149.658772 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -49.018 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: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -547.385808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.385808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.618974 (E_RNA) where: Base-Base interactions energy: -405.238 where: short stacking energy: -151.664 Base-Backbone interact. energy: 0.078 local terms energy: -142.458750 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -49.428 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: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -602.948856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.948856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.294944 (E_RNA) where: Base-Base interactions energy: -434.875 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.045 local terms energy: -168.375481 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -48.544 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: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -603.744954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.744954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.192994 (E_RNA) where: Base-Base interactions energy: -434.889 where: short stacking energy: -173.324 Base-Backbone interact. energy: -0.001 local terms energy: -169.302628 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -52.237 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: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -591.120810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.120810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.618693 (E_RNA) where: Base-Base interactions energy: -426.975 where: short stacking energy: -169.675 Base-Backbone interact. energy: -0.122 local terms energy: -165.955559 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -581.325804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.325804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.703007 (E_RNA) where: Base-Base interactions energy: -434.535 where: short stacking energy: -171.452 Base-Backbone interact. energy: -0.225 local terms energy: -148.503133 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -587.557376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.557376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.564101 (E_RNA) where: Base-Base interactions energy: -434.004 where: short stacking energy: -167.397 Base-Backbone interact. energy: -0.002 local terms energy: -154.557801 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -578.107960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.107960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.505450 (E_RNA) where: Base-Base interactions energy: -421.409 where: short stacking energy: -159.129 Base-Backbone interact. energy: -0.001 local terms energy: -157.095383 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -48.552 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: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -567.658151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.658151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.064688 (E_RNA) where: Base-Base interactions energy: -417.178 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.769 local terms energy: -150.117716 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -562.067787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.067787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.507786 (E_RNA) where: Base-Base interactions energy: -416.805 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.123 local terms energy: -145.579231 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -46.083 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -555.270259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.270259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.598168 (E_RNA) where: Base-Base interactions energy: -419.725 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.002 local terms energy: -135.870714 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -47.184 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: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -567.402641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.402641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.839700 (E_RNA) where: Base-Base interactions energy: -414.069 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.004 local terms energy: -153.767226 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -48.489 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: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -605.649789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.649789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.720433 (E_RNA) where: Base-Base interactions energy: -446.046 where: short stacking energy: -170.713 Base-Backbone interact. energy: -0.278 local terms energy: -160.712409 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -594.204661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.204661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.269053 (E_RNA) where: Base-Base interactions energy: -435.754 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.156 local terms energy: -158.358954 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -47.763 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: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -598.056931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.056931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.461090 (E_RNA) where: Base-Base interactions energy: -433.639 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.002 local terms energy: -164.820256 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -49.842 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: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -589.680154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.680154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.242859 (E_RNA) where: Base-Base interactions energy: -439.015 where: short stacking energy: -168.344 Base-Backbone interact. energy: -0.001 local terms energy: -151.227459 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -48.341 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: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -583.999238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.999238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.185350 (E_RNA) where: Base-Base interactions energy: -426.683 where: short stacking energy: -170.005 Base-Backbone interact. energy: -0.141 local terms energy: -161.085786 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.724 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -593.352337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.352337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.898824 (E_RNA) where: Base-Base interactions energy: -429.377 where: short stacking energy: -170.037 Base-Backbone interact. energy: -0.000 local terms energy: -164.521098 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -574.778868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.778868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.994636 (E_RNA) where: Base-Base interactions energy: -426.199 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.041 local terms energy: -148.754027 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -559.769214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.769214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.833472 (E_RNA) where: Base-Base interactions energy: -403.701 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.001 local terms energy: -156.131293 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -560.350711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.350711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.548303 (E_RNA) where: Base-Base interactions energy: -416.978 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.001 local terms energy: -143.569326 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -48.235 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: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -560.892182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.892182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.069116 (E_RNA) where: Base-Base interactions energy: -421.633 where: short stacking energy: -158.308 Base-Backbone interact. energy: -0.001 local terms energy: -139.435295 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -49.814 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: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -607.337025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.337025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.393936 (E_RNA) where: Base-Base interactions energy: -448.829 where: short stacking energy: -173.621 Base-Backbone interact. energy: -0.157 local terms energy: -158.407960 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -595.843292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.843292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.041601 (E_RNA) where: Base-Base interactions energy: -436.426 where: short stacking energy: -169.524 Base-Backbone interact. energy: -0.042 local terms energy: -160.209017 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -593.503053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.503053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.600468 (E_RNA) where: Base-Base interactions energy: -443.583 where: short stacking energy: -166.634 Base-Backbone interact. energy: -0.009 local terms energy: -151.982944 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.975 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -589.559551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.559551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.630820 (E_RNA) where: Base-Base interactions energy: -436.989 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.002 local terms energy: -152.639596 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -592.016199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.016199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.583635 (E_RNA) where: Base-Base interactions energy: -441.537 where: short stacking energy: -172.454 Base-Backbone interact. energy: -0.001 local terms energy: -151.045416 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -577.733678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.733678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.247463 (E_RNA) where: Base-Base interactions energy: -418.074 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.006 local terms energy: -160.701213 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -569.043945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.043945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.756261 (E_RNA) where: Base-Base interactions energy: -418.596 where: short stacking energy: -160.172 Base-Backbone interact. energy: -0.003 local terms energy: -151.156862 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -574.657038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.657038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.882578 (E_RNA) where: Base-Base interactions energy: -419.279 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.412 local terms energy: -155.190881 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -50.630 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: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -553.561557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.561557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.211161 (E_RNA) where: Base-Base interactions energy: -408.921 where: short stacking energy: -155.807 Base-Backbone interact. energy: -0.002 local terms energy: -145.287679 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -549.816831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.816831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.291069 (E_RNA) where: Base-Base interactions energy: -410.469 where: short stacking energy: -155.441 Base-Backbone interact. energy: -0.417 local terms energy: -139.404855 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -46.341 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: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -618.057768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.057768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.299188 (E_RNA) where: Base-Base interactions energy: -449.762 where: short stacking energy: -178.459 Base-Backbone interact. energy: -0.001 local terms energy: -168.536840 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -51.517 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: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -600.858319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.858319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.986835 (E_RNA) where: Base-Base interactions energy: -434.478 where: short stacking energy: -171.311 Base-Backbone interact. energy: -0.283 local terms energy: -166.401367 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -592.440852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.440852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.656072 (E_RNA) where: Base-Base interactions energy: -440.660 where: short stacking energy: -168.921 Base-Backbone interact. energy: -0.001 local terms energy: -151.994754 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -578.061213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.061213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.175256 (E_RNA) where: Base-Base interactions energy: -420.997 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.041 local terms energy: -157.136820 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -580.141445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.141445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.428902 (E_RNA) where: Base-Base interactions energy: -423.066 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.014 local terms energy: -157.348940 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -47.761 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: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -582.663968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.663968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.323140 (E_RNA) where: Base-Base interactions energy: -430.162 where: short stacking energy: -170.812 Base-Backbone interact. energy: -0.042 local terms energy: -153.118847 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -50.047 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: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -571.646855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.646855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.843295 (E_RNA) where: Base-Base interactions energy: -417.989 where: short stacking energy: -162.424 Base-Backbone interact. energy: 0.071 local terms energy: -154.510612 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -556.835064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.835064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.156505 (E_RNA) where: Base-Base interactions energy: -413.335 where: short stacking energy: -160.390 Base-Backbone interact. energy: -0.359 local terms energy: -143.462563 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -49.732 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: 439 Temperature: 1.300000 Total energy: -560.699520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.699520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.987829 (E_RNA) where: Base-Base interactions energy: -419.114 where: short stacking energy: -162.387 Base-Backbone interact. energy: -0.002 local terms energy: -141.871404 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -49.946 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: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -544.706197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.706197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.097376 (E_RNA) where: Base-Base interactions energy: -410.980 where: short stacking energy: -156.048 Base-Backbone interact. energy: -0.226 local terms energy: -134.830147 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -11.710 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -600.140770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.140770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.386503 (E_RNA) where: Base-Base interactions energy: -441.850 where: short stacking energy: -169.899 Base-Backbone interact. energy: -0.002 local terms energy: -159.315336 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -609.130387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.130387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.336046 (E_RNA) where: Base-Base interactions energy: -442.979 where: short stacking energy: -171.315 Base-Backbone interact. energy: -0.128 local terms energy: -166.228856 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -599.312927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.312927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.573591 (E_RNA) where: Base-Base interactions energy: -433.724 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.001 local terms energy: -165.848834 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -573.057678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.057678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.418723 (E_RNA) where: Base-Base interactions energy: -419.229 where: short stacking energy: -161.325 Base-Backbone interact. energy: -0.042 local terms energy: -154.228504 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -592.029587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.029587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.093545 (E_RNA) where: Base-Base interactions energy: -440.792 where: short stacking energy: -169.291 Base-Backbone interact. energy: -0.001 local terms energy: -151.911132 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -573.302690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.302690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.734432 (E_RNA) where: Base-Base interactions energy: -418.873 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.011 local terms energy: -154.849727 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -48.790 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: 440 Temperature: 1.200000 Total energy: -562.919307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.919307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.180471 (E_RNA) where: Base-Base interactions energy: -414.719 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.001 local terms energy: -149.399525 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -562.554202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.554202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.880199 (E_RNA) where: Base-Base interactions energy: -401.702 where: short stacking energy: -157.522 Base-Backbone interact. energy: 0.165 local terms energy: -162.342348 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -549.162867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.162867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.415917 (E_RNA) where: Base-Base interactions energy: -409.292 where: short stacking energy: -153.281 Base-Backbone interact. energy: -0.003 local terms energy: -140.120809 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -49.014 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: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -546.174222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.174222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.526173 (E_RNA) where: Base-Base interactions energy: -404.579 where: short stacking energy: -154.287 Base-Backbone interact. energy: -0.192 local terms energy: -141.755878 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -50.047 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: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -607.613346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.613346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.785445 (E_RNA) where: Base-Base interactions energy: -442.750 where: short stacking energy: -173.071 Base-Backbone interact. energy: -0.813 local terms energy: -167.087083 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.864 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -606.823696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.823696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.902899 (E_RNA) where: Base-Base interactions energy: -446.263 where: short stacking energy: -173.210 Base-Backbone interact. energy: -0.001 local terms energy: -160.639012 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -596.764501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.764501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.883310 (E_RNA) where: Base-Base interactions energy: -444.416 where: short stacking energy: -174.876 Base-Backbone interact. energy: -0.002 local terms energy: -152.465477 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -49.836 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: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -589.405493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.405493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.100082 (E_RNA) where: Base-Base interactions energy: -433.018 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.001 local terms energy: -157.081103 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -572.940975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.940975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.244776 (E_RNA) where: Base-Base interactions energy: -434.059 where: short stacking energy: -167.996 Base-Backbone interact. energy: -0.004 local terms energy: -139.192221 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -578.340840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.340840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.260139 (E_RNA) where: Base-Base interactions energy: -429.356 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.001 local terms energy: -149.903016 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -50.250 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: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -573.592108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.592108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.892822 (E_RNA) where: Base-Base interactions energy: -428.250 where: short stacking energy: -163.400 Base-Backbone interact. energy: -0.006 local terms energy: -145.636498 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -553.607735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.607735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.128990 (E_RNA) where: Base-Base interactions energy: -411.938 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.021 local terms energy: -142.170499 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -563.994929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.994929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.179958 (E_RNA) where: Base-Base interactions energy: -418.048 where: short stacking energy: -155.138 Base-Backbone interact. energy: 0.161 local terms energy: -146.292305 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -50.194 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: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -561.546791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.546791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.001575 (E_RNA) where: Base-Base interactions energy: -419.983 where: short stacking energy: -161.739 Base-Backbone interact. energy: -0.000 local terms energy: -142.819354 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -611.392218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.392218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.561992 (E_RNA) where: Base-Base interactions energy: -444.686 where: short stacking energy: -172.784 Base-Backbone interact. energy: -0.004 local terms energy: -166.871979 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -50.890 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: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -597.617919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.617919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.924052 (E_RNA) where: Base-Base interactions energy: -442.422 where: short stacking energy: -175.229 Base-Backbone interact. energy: -0.002 local terms energy: -156.554781 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -598.390725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.390725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.726635 (E_RNA) where: Base-Base interactions energy: -438.890 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.000 local terms energy: -159.836118 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -49.223 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: 442 Temperature: 1.050000 Total energy: -591.484633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.484633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.659782 (E_RNA) where: Base-Base interactions energy: -436.028 where: short stacking energy: -168.457 Base-Backbone interact. energy: -0.163 local terms energy: -155.503030 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -569.864686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.864686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.174740 (E_RNA) where: Base-Base interactions energy: -424.077 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.001 local terms energy: -147.871295 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -574.624755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.624755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.734022 (E_RNA) where: Base-Base interactions energy: -413.089 where: short stacking energy: -154.170 Base-Backbone interact. energy: -0.004 local terms energy: -161.640896 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -575.074259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.074259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.314020 (E_RNA) where: Base-Base interactions energy: -427.137 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.060 local terms energy: -148.116169 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -546.362920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.362920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.584466 (E_RNA) where: Base-Base interactions energy: -406.137 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.257 local terms energy: -140.190565 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -45.190 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: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -558.816188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.816188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.683871 (E_RNA) where: Base-Base interactions energy: -418.417 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.007 local terms energy: -141.260567 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -550.867391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.867391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.510289 (E_RNA) where: Base-Base interactions energy: -397.955 where: short stacking energy: -147.140 Base-Backbone interact. energy: -0.001 local terms energy: -153.600295 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -612.771222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.771222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.878409 (E_RNA) where: Base-Base interactions energy: -447.358 where: short stacking energy: -173.585 Base-Backbone interact. energy: -0.001 local terms energy: -165.519773 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -598.649630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.649630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.745893 (E_RNA) where: Base-Base interactions energy: -438.278 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.000 local terms energy: -161.597915 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -598.652910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.652910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.912539 (E_RNA) where: Base-Base interactions energy: -439.134 where: short stacking energy: -169.513 Base-Backbone interact. energy: -0.042 local terms energy: -161.020038 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -596.732818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.732818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.872460 (E_RNA) where: Base-Base interactions energy: -433.317 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.005 local terms energy: -163.955938 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -570.885963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.885963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.273364 (E_RNA) where: Base-Base interactions energy: -423.153 where: short stacking energy: -163.888 Base-Backbone interact. energy: -0.005 local terms energy: -148.115244 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -573.649706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.649706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.751887 (E_RNA) where: Base-Base interactions energy: -426.298 where: short stacking energy: -160.029 Base-Backbone interact. energy: -0.001 local terms energy: -147.452773 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -48.485 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: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -566.019147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.019147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.393114 (E_RNA) where: Base-Base interactions energy: -415.653 where: short stacking energy: -160.876 Base-Backbone interact. energy: -0.013 local terms energy: -150.727589 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -51.112 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: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -575.205391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.205391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.027124 (E_RNA) where: Base-Base interactions energy: -417.747 where: short stacking energy: -166.454 Base-Backbone interact. energy: -0.003 local terms energy: -158.277828 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -50.194 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: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -550.938106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.938106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.253694 (E_RNA) where: Base-Base interactions energy: -413.678 where: short stacking energy: -158.612 Base-Backbone interact. energy: -0.012 local terms energy: -137.563731 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -52.155 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: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -551.323342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.323342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.735366 (E_RNA) where: Base-Base interactions energy: -410.191 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.013 local terms energy: -141.531036 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -48.358 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: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -601.362962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.362962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.448785 (E_RNA) where: Base-Base interactions energy: -443.826 where: short stacking energy: -169.045 Base-Backbone interact. energy: -0.004 local terms energy: -157.619200 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -49.761 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: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -602.840531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.840531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.032492 (E_RNA) where: Base-Base interactions energy: -434.737 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.123 local terms energy: -168.697384 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -600.544763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.544763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.789003 (E_RNA) where: Base-Base interactions energy: -441.241 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.042 local terms energy: -159.911434 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -599.066009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.066009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.234506 (E_RNA) where: Base-Base interactions energy: -431.177 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.000 local terms energy: -169.090134 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -586.942724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.942724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.155157 (E_RNA) where: Base-Base interactions energy: -431.127 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.001 local terms energy: -156.027428 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -48.551 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: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -559.326692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.326692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.759732 (E_RNA) where: Base-Base interactions energy: -416.507 where: short stacking energy: -151.947 Base-Backbone interact. energy: 0.759 local terms energy: -144.011414 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -569.708007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.708007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.855688 (E_RNA) where: Base-Base interactions energy: -419.237 where: short stacking energy: -162.453 Base-Backbone interact. energy: -0.003 local terms energy: -150.616448 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -49.169 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: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -559.794043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.794043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.242500 (E_RNA) where: Base-Base interactions energy: -412.767 where: short stacking energy: -156.981 Base-Backbone interact. energy: -0.134 local terms energy: -147.341730 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -50.230 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: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -572.986098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.986098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.264261 (E_RNA) where: Base-Base interactions energy: -424.907 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.002 local terms energy: -148.355351 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -49.670 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: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -531.568063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.568063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.080758 (E_RNA) where: Base-Base interactions energy: -401.318 where: short stacking energy: -147.973 Base-Backbone interact. energy: -0.001 local terms energy: -131.699817 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -602.608961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.608961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.782351 (E_RNA) where: Base-Base interactions energy: -443.118 where: short stacking energy: -172.607 Base-Backbone interact. energy: -0.002 local terms energy: -159.663102 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -601.472609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.472609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.871390 (E_RNA) where: Base-Base interactions energy: -438.346 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.000 local terms energy: -163.524856 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -608.940609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.940609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.163687 (E_RNA) where: Base-Base interactions energy: -448.176 where: short stacking energy: -171.265 Base-Backbone interact. energy: -0.004 local terms energy: -161.014642 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -592.578471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.578471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.156573 (E_RNA) where: Base-Base interactions energy: -444.918 where: short stacking energy: -171.080 Base-Backbone interact. energy: -0.000 local terms energy: -148.285245 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -586.591256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.591256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.929679 (E_RNA) where: Base-Base interactions energy: -427.234 where: short stacking energy: -169.500 Base-Backbone interact. energy: -0.001 local terms energy: -159.797637 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -585.912354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.912354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.152024 (E_RNA) where: Base-Base interactions energy: -438.269 where: short stacking energy: -176.177 Base-Backbone interact. energy: -0.001 local terms energy: -147.881858 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -50.604 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: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -578.863134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.863134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.991626 (E_RNA) where: Base-Base interactions energy: -428.276 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.007 local terms energy: -152.661065 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.952 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -557.463824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.463824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.911141 (E_RNA) where: Base-Base interactions energy: -417.422 where: short stacking energy: -158.750 Base-Backbone interact. energy: -0.003 local terms energy: -140.485987 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -48.257 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: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -557.319835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.319835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.250319 (E_RNA) where: Base-Base interactions energy: -417.124 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.100 local terms energy: -141.026809 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -539.077495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.077495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.221030 (E_RNA) where: Base-Base interactions energy: -400.614 where: short stacking energy: -150.863 Base-Backbone interact. energy: -0.079 local terms energy: -138.527853 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -45.842 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: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -610.687951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.687951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.030727 (E_RNA) where: Base-Base interactions energy: -438.340 where: short stacking energy: -172.917 Base-Backbone interact. energy: -0.001 local terms energy: -172.689583 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -599.423999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.423999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.658792 (E_RNA) where: Base-Base interactions energy: -442.104 where: short stacking energy: -170.599 Base-Backbone interact. energy: -0.001 local terms energy: -157.553509 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -53.017 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -588.993111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.993111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.486900 (E_RNA) where: Base-Base interactions energy: -437.203 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.001 local terms energy: -153.274470 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -589.821755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.821755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.903664 (E_RNA) where: Base-Base interactions energy: -430.067 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.001 local terms energy: -159.835802 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -50.748 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: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -589.271355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.271355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.612159 (E_RNA) where: Base-Base interactions energy: -431.259 where: short stacking energy: -165.904 Base-Backbone interact. energy: -0.613 local terms energy: -157.741034 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -571.461320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.461320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.715777 (E_RNA) where: Base-Base interactions energy: -427.209 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.043 local terms energy: -144.463488 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -564.609987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.609987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.071459 (E_RNA) where: Base-Base interactions energy: -423.411 where: short stacking energy: -163.692 Base-Backbone interact. energy: -0.269 local terms energy: -141.391518 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -47.713 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: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -552.893281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.893281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.320272 (E_RNA) where: Base-Base interactions energy: -418.212 where: short stacking energy: -160.746 Base-Backbone interact. energy: -0.643 local terms energy: -134.557241 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -45.625 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -556.037603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.037603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.327182 (E_RNA) where: Base-Base interactions energy: -410.875 where: short stacking energy: -154.841 Base-Backbone interact. energy: -0.001 local terms energy: -145.452033 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -48.816 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: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -551.092270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.092270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.232843 (E_RNA) where: Base-Base interactions energy: -407.172 where: short stacking energy: -156.480 Base-Backbone interact. energy: -0.004 local terms energy: -145.289497 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -613.165847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.165847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.368546 (E_RNA) where: Base-Base interactions energy: -443.139 where: short stacking energy: -173.483 Base-Backbone interact. energy: -0.158 local terms energy: -170.071005 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -52.167 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: 447 Temperature: 0.950000 Total energy: -599.357708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.357708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.572526 (E_RNA) where: Base-Base interactions energy: -438.305 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.015 local terms energy: -161.252420 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -48.808 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: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -602.420068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.420068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.614555 (E_RNA) where: Base-Base interactions energy: -431.276 where: short stacking energy: -165.492 Base-Backbone interact. energy: -0.002 local terms energy: -171.337060 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -600.548132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.548132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.751086 (E_RNA) where: Base-Base interactions energy: -435.398 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.000 local terms energy: -166.741957 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -584.566883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.566883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.741171 (E_RNA) where: Base-Base interactions energy: -433.803 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.047 local terms energy: -151.138335 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -571.660474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.660474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.945658 (E_RNA) where: Base-Base interactions energy: -423.446 where: short stacking energy: -157.629 Base-Backbone interact. energy: -0.014 local terms energy: -148.799659 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -566.414259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.414259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.973022 (E_RNA) where: Base-Base interactions energy: -416.698 where: short stacking energy: -161.688 Base-Backbone interact. energy: 4.132 local terms energy: -154.406834 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -556.811001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.811001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.326558 (E_RNA) where: Base-Base interactions energy: -414.466 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.002 local terms energy: -142.857941 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -545.191902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.191902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.404085 (E_RNA) where: Base-Base interactions energy: -408.329 where: short stacking energy: -154.605 Base-Backbone interact. energy: -0.008 local terms energy: -139.259012 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -552.799571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.799571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.272172 (E_RNA) where: Base-Base interactions energy: -399.665 where: short stacking energy: -151.062 Base-Backbone interact. energy: -0.002 local terms energy: -154.195190 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -606.961130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.961130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.146082 (E_RNA) where: Base-Base interactions energy: -440.918 where: short stacking energy: -169.389 Base-Backbone interact. energy: -0.000 local terms energy: -166.668193 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -611.157363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.157363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.351396 (E_RNA) where: Base-Base interactions energy: -445.723 where: short stacking energy: -173.666 Base-Backbone interact. energy: -0.001 local terms energy: -165.627324 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -54.230 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -599.749176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.749176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.110067 (E_RNA) where: Base-Base interactions energy: -442.044 where: short stacking energy: -172.748 Base-Backbone interact. energy: -0.001 local terms energy: -158.065088 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -585.602512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.602512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.747134 (E_RNA) where: Base-Base interactions energy: -429.573 where: short stacking energy: -170.926 Base-Backbone interact. energy: -0.011 local terms energy: -156.162611 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -580.352852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.352852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.475059 (E_RNA) where: Base-Base interactions energy: -427.556 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.002 local terms energy: -153.188543 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -579.830222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.830222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.389822 (E_RNA) where: Base-Base interactions energy: -428.806 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.006 local terms energy: -151.637191 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -560.678817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.678817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.220656 (E_RNA) where: Base-Base interactions energy: -416.711 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.002 local terms energy: -147.561076 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.054 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -571.099221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.099221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.609947 (E_RNA) where: Base-Base interactions energy: -423.344 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.588 local terms energy: -149.844452 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -566.223786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.223786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.615944 (E_RNA) where: Base-Base interactions energy: -418.199 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.363 local terms energy: -149.709536 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -534.463069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.463069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.818426 (E_RNA) where: Base-Base interactions energy: -403.800 where: short stacking energy: -151.119 Base-Backbone interact. energy: -0.200 local terms energy: -131.362001 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -617.490132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.490132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.687266 (E_RNA) where: Base-Base interactions energy: -448.052 where: short stacking energy: -176.389 Base-Backbone interact. energy: -0.000 local terms energy: -169.634917 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -606.330146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.330146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.728677 (E_RNA) where: Base-Base interactions energy: -440.026 where: short stacking energy: -171.716 Base-Backbone interact. energy: -0.001 local terms energy: -166.701508 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -590.633100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.633100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.780108 (E_RNA) where: Base-Base interactions energy: -434.637 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.000 local terms energy: -156.142570 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -46.378 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: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -576.699679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.699679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.920307 (E_RNA) where: Base-Base interactions energy: -419.811 where: short stacking energy: -161.282 Base-Backbone interact. energy: -0.004 local terms energy: -157.104850 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -578.229660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.229660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.461405 (E_RNA) where: Base-Base interactions energy: -434.799 where: short stacking energy: -168.096 Base-Backbone interact. energy: -0.043 local terms energy: -143.619227 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -570.280692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.280692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.352853 (E_RNA) where: Base-Base interactions energy: -426.292 where: short stacking energy: -164.037 Base-Backbone interact. energy: -0.001 local terms energy: -144.059851 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -48.883 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: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -569.500196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.500196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.141404 (E_RNA) where: Base-Base interactions energy: -421.417 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.001 local terms energy: -148.723085 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -562.779571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.779571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.219496 (E_RNA) where: Base-Base interactions energy: -410.984 where: short stacking energy: -155.872 Base-Backbone interact. energy: -0.009 local terms energy: -155.920445 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.694 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -561.619834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.619834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.924792 (E_RNA) where: Base-Base interactions energy: -415.825 where: short stacking energy: -161.381 Base-Backbone interact. energy: -0.001 local terms energy: -146.098630 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -547.503409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.503409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.882189 (E_RNA) where: Base-Base interactions energy: -418.891 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.038 local terms energy: -128.952399 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -607.031919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.031919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.161432 (E_RNA) where: Base-Base interactions energy: -438.655 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.001 local terms energy: -168.505184 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -603.359664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.359664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.467303 (E_RNA) where: Base-Base interactions energy: -443.661 where: short stacking energy: -172.173 Base-Backbone interact. energy: -0.007 local terms energy: -159.799630 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -600.017502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.017502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.334566 (E_RNA) where: Base-Base interactions energy: -433.898 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.008 local terms energy: -166.428321 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -50.492 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: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -586.680248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.680248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.085035 (E_RNA) where: Base-Base interactions energy: -427.063 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.002 local terms energy: -160.019945 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -572.755097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.755097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.178749 (E_RNA) where: Base-Base interactions energy: -416.896 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.001 local terms energy: -156.281225 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -573.185435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.185435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.667894 (E_RNA) where: Base-Base interactions energy: -417.231 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.001 local terms energy: -156.435167 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -48.618 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: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -579.594522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.594522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.111897 (E_RNA) where: Base-Base interactions energy: -420.466 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.161 local terms energy: -159.485146 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -565.195356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.195356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.509412 (E_RNA) where: Base-Base interactions energy: -422.520 where: short stacking energy: -165.853 Base-Backbone interact. energy: -0.336 local terms energy: -142.653795 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -545.034949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.034949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.474232 (E_RNA) where: Base-Base interactions energy: -401.732 where: short stacking energy: -155.888 Base-Backbone interact. energy: -0.065 local terms energy: -145.123042 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -550.192675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.192675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.796751 (E_RNA) where: Base-Base interactions energy: -411.098 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.001 local terms energy: -142.843755 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -606.389299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.389299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.593006 (E_RNA) where: Base-Base interactions energy: -443.102 where: short stacking energy: -170.730 Base-Backbone interact. energy: -0.002 local terms energy: -163.488982 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -596.672314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.672314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.859221 (E_RNA) where: Base-Base interactions energy: -431.623 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.042 local terms energy: -165.194747 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -51.737 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: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -603.162662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.162662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.386114 (E_RNA) where: Base-Base interactions energy: -439.054 where: short stacking energy: -164.947 Base-Backbone interact. energy: -0.007 local terms energy: -164.325891 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -580.945711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.945711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.117743 (E_RNA) where: Base-Base interactions energy: -425.793 where: short stacking energy: -168.963 Base-Backbone interact. energy: -0.002 local terms energy: -155.704788 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -574.073820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.073820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.262241 (E_RNA) where: Base-Base interactions energy: -420.279 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.002 local terms energy: -153.981974 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -48.474 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: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -570.702774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.702774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.405258 (E_RNA) where: Base-Base interactions energy: -424.250 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.362 local terms energy: -146.793261 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -561.678989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.678989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.749152 (E_RNA) where: Base-Base interactions energy: -417.210 where: short stacking energy: -153.582 Base-Backbone interact. energy: -0.005 local terms energy: -144.533765 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -563.921586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.921586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.654590 (E_RNA) where: Base-Base interactions energy: -416.478 where: short stacking energy: -158.976 Base-Backbone interact. energy: -0.002 local terms energy: -149.028223 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -542.951478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.951478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.411780 (E_RNA) where: Base-Base interactions energy: -404.148 where: short stacking energy: -152.943 Base-Backbone interact. energy: 0.617 local terms energy: -139.889713 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -547.365936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.365936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.757899 (E_RNA) where: Base-Base interactions energy: -409.663 where: short stacking energy: -161.207 Base-Backbone interact. energy: -0.291 local terms energy: -138.013136 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -599.983176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.983176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.547629 (E_RNA) where: Base-Base interactions energy: -438.923 where: short stacking energy: -172.519 Base-Backbone interact. energy: -0.002 local terms energy: -161.622901 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -612.028531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.028531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.165121 (E_RNA) where: Base-Base interactions energy: -437.832 where: short stacking energy: -173.615 Base-Backbone interact. energy: -0.159 local terms energy: -174.174888 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -583.757047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.757047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.917151 (E_RNA) where: Base-Base interactions energy: -437.706 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.022 local terms energy: -146.188889 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -593.275337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.275337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.461147 (E_RNA) where: Base-Base interactions energy: -434.980 where: short stacking energy: -170.537 Base-Backbone interact. energy: -0.075 local terms energy: -158.406995 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -51.882 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: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -581.816670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.816670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.143065 (E_RNA) where: Base-Base interactions energy: -430.856 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.002 local terms energy: -151.285367 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -582.876072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.876072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.955806 (E_RNA) where: Base-Base interactions energy: -429.535 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.579 local terms energy: -152.842496 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -53.000 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: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -574.945928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.945928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.220308 (E_RNA) where: Base-Base interactions energy: -418.437 where: short stacking energy: -158.857 Base-Backbone interact. energy: -0.001 local terms energy: -156.929804 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -572.334254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.334254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.862684 (E_RNA) where: Base-Base interactions energy: -413.782 where: short stacking energy: -158.623 Base-Backbone interact. energy: 1.749 local terms energy: -161.324345 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -543.619053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.619053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.907985 (E_RNA) where: Base-Base interactions energy: -421.616 where: short stacking energy: -160.801 Base-Backbone interact. energy: -0.014 local terms energy: -123.733446 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -12.468 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -550.903688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.903688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.638435 (E_RNA) where: Base-Base interactions energy: -399.756 where: short stacking energy: -155.506 Base-Backbone interact. energy: -0.008 local terms energy: -152.309078 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -608.934704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.934704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.117553 (E_RNA) where: Base-Base interactions energy: -444.230 where: short stacking energy: -172.525 Base-Backbone interact. energy: -0.000 local terms energy: -164.886944 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -50.015 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: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -593.171383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.171383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.408809 (E_RNA) where: Base-Base interactions energy: -433.186 where: short stacking energy: -164.933 Base-Backbone interact. energy: -0.068 local terms energy: -160.155161 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -604.305350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.305350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.800998 (E_RNA) where: Base-Base interactions energy: -439.679 where: short stacking energy: -171.076 Base-Backbone interact. energy: -0.477 local terms energy: -164.645610 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -51.211 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: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -587.383692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.383692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.768540 (E_RNA) where: Base-Base interactions energy: -427.404 where: short stacking energy: -161.167 Base-Backbone interact. energy: -0.001 local terms energy: -160.363091 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -576.174234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.174234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.601330 (E_RNA) where: Base-Base interactions energy: -431.930 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.003 local terms energy: -144.668287 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -567.167945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.167945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.571787 (E_RNA) where: Base-Base interactions energy: -415.616 where: short stacking energy: -159.743 Base-Backbone interact. energy: -0.164 local terms energy: -151.791185 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -572.344256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.344256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.634995 (E_RNA) where: Base-Base interactions energy: -416.365 where: short stacking energy: -155.433 Base-Backbone interact. energy: -0.000 local terms energy: -156.269273 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -552.003604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.003604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.055162 (E_RNA) where: Base-Base interactions energy: -406.757 where: short stacking energy: -150.438 Base-Backbone interact. energy: -0.002 local terms energy: -145.295628 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -47.289 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: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -551.064096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.064096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.472965 (E_RNA) where: Base-Base interactions energy: -411.421 where: short stacking energy: -162.032 Base-Backbone interact. energy: -0.004 local terms energy: -140.048445 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -46.359 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: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -540.168519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.168519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.455836 (E_RNA) where: Base-Base interactions energy: -395.288 where: short stacking energy: -146.060 Base-Backbone interact. energy: -0.004 local terms energy: -145.163395 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -603.602166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.602166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.139151 (E_RNA) where: Base-Base interactions energy: -430.146 where: short stacking energy: -166.905 Base-Backbone interact. energy: -0.001 local terms energy: -173.992276 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -50.557 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: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -603.146286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.146286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.319456 (E_RNA) where: Base-Base interactions energy: -442.609 where: short stacking energy: -169.836 Base-Backbone interact. energy: -0.123 local terms energy: -160.588279 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -51.654 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: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -600.225355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.225355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.516660 (E_RNA) where: Base-Base interactions energy: -437.894 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.007 local terms energy: -162.615118 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -49.502 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: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -585.633846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.633846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.696569 (E_RNA) where: Base-Base interactions energy: -435.219 where: short stacking energy: -172.174 Base-Backbone interact. energy: -0.008 local terms energy: -150.469781 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -50.156 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: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -581.822394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.822394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.992903 (E_RNA) where: Base-Base interactions energy: -422.029 where: short stacking energy: -164.046 Base-Backbone interact. energy: 0.177 local terms energy: -160.140030 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -51.685 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: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -573.336726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.336726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.528170 (E_RNA) where: Base-Base interactions energy: -418.114 where: short stacking energy: -157.044 Base-Backbone interact. energy: -0.000 local terms energy: -155.413577 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -569.658146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.658146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.016903 (E_RNA) where: Base-Base interactions energy: -428.212 where: short stacking energy: -164.025 Base-Backbone interact. energy: -0.001 local terms energy: -141.803560 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -568.701496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.701496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.081334 (E_RNA) where: Base-Base interactions energy: -415.454 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.004 local terms energy: -155.068540 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -552.516778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.516778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.633343 (E_RNA) where: Base-Base interactions energy: -407.977 where: short stacking energy: -155.206 Base-Backbone interact. energy: -0.290 local terms energy: -144.588038 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -549.452958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.452958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.669451 (E_RNA) where: Base-Base interactions energy: -407.087 where: short stacking energy: -157.331 Base-Backbone interact. energy: -0.044 local terms energy: -143.142447 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -616.395539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.395539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.559594 (E_RNA) where: Base-Base interactions energy: -448.376 where: short stacking energy: -173.631 Base-Backbone interact. energy: -0.001 local terms energy: -168.183150 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -593.218879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.218879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.288123 (E_RNA) where: Base-Base interactions energy: -440.857 where: short stacking energy: -168.332 Base-Backbone interact. energy: 0.094 local terms energy: -152.525548 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -50.618 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: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -597.802285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.802285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.008264 (E_RNA) where: Base-Base interactions energy: -433.572 where: short stacking energy: -165.470 Base-Backbone interact. energy: 0.244 local terms energy: -164.761304 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -591.465149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.465149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.738676 (E_RNA) where: Base-Base interactions energy: -432.733 where: short stacking energy: -169.739 Base-Backbone interact. energy: -0.001 local terms energy: -159.004949 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -582.444332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.444332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.835830 (E_RNA) where: Base-Base interactions energy: -425.298 where: short stacking energy: -166.799 Base-Backbone interact. energy: -0.003 local terms energy: -157.534923 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -579.999796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.999796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.628304 (E_RNA) where: Base-Base interactions energy: -419.214 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.002 local terms energy: -161.412274 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -577.132142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.132142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.390266 (E_RNA) where: Base-Base interactions energy: -432.594 where: short stacking energy: -167.726 Base-Backbone interact. energy: 0.090 local terms energy: -146.017395 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -557.600002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.600002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.753107 (E_RNA) where: Base-Base interactions energy: -413.513 where: short stacking energy: -163.050 Base-Backbone interact. energy: -0.014 local terms energy: -144.225703 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -559.930848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.930848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.096369 (E_RNA) where: Base-Base interactions energy: -420.460 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.126 local terms energy: -139.510027 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -48.298 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: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -554.234436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.234436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.505383 (E_RNA) where: Base-Base interactions energy: -413.297 where: short stacking energy: -154.163 Base-Backbone interact. energy: -0.005 local terms energy: -141.509514 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -606.741167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.741167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.910663 (E_RNA) where: Base-Base interactions energy: -444.083 where: short stacking energy: -169.223 Base-Backbone interact. energy: 0.083 local terms energy: -162.911281 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -49.613 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: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -593.617039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.617039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.991470 (E_RNA) where: Base-Base interactions energy: -435.502 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.001 local terms energy: -158.488510 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -608.083584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.083584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.654965 (E_RNA) where: Base-Base interactions energy: -440.933 where: short stacking energy: -172.086 Base-Backbone interact. energy: -0.000 local terms energy: -167.721270 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -51.046 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: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -584.383532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.383532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.503737 (E_RNA) where: Base-Base interactions energy: -430.191 where: short stacking energy: -168.883 Base-Backbone interact. energy: -0.123 local terms energy: -154.189802 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -49.964 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: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -588.436281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.436281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.703306 (E_RNA) where: Base-Base interactions energy: -428.518 where: short stacking energy: -168.589 Base-Backbone interact. energy: -0.167 local terms energy: -160.018233 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -567.645799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.645799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.884853 (E_RNA) where: Base-Base interactions energy: -423.441 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.002 local terms energy: -144.441909 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -48.618 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: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -567.689123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.689123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.159504 (E_RNA) where: Base-Base interactions energy: -422.716 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.591 local terms energy: -144.852842 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -48.467 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: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -560.520441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.520441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.736366 (E_RNA) where: Base-Base interactions energy: -422.510 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.026 local terms energy: -138.755531 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.216 (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: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -556.068512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.068512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.425074 (E_RNA) where: Base-Base interactions energy: -411.261 where: short stacking energy: -158.597 Base-Backbone interact. energy: -0.640 local terms energy: -145.847056 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -557.281354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.281354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.558550 (E_RNA) where: Base-Base interactions energy: -412.007 where: short stacking energy: -164.034 Base-Backbone interact. energy: -0.285 local terms energy: -147.405336 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.139 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -607.514733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.514733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.570088 (E_RNA) where: Base-Base interactions energy: -440.849 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.055 local terms energy: -166.665729 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -591.092874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.092874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.294084 (E_RNA) where: Base-Base interactions energy: -441.920 where: short stacking energy: -168.984 Base-Backbone interact. energy: -0.006 local terms energy: -149.368811 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -49.316 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: 457 Temperature: 1.000000 Total energy: -596.659686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.659686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.715044 (E_RNA) where: Base-Base interactions energy: -430.951 where: short stacking energy: -163.260 Base-Backbone interact. energy: -0.000 local terms energy: -165.764149 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -597.331332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.331332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.902702 (E_RNA) where: Base-Base interactions energy: -431.910 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.130 local terms energy: -165.862935 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -51.800 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: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -580.105781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.105781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.301502 (E_RNA) where: Base-Base interactions energy: -426.020 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.010 local terms energy: -155.196730 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -577.293787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.293787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.473851 (E_RNA) where: Base-Base interactions energy: -426.720 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.031 local terms energy: -151.388826 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.180 (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: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -569.295552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.295552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.182658 (E_RNA) where: Base-Base interactions energy: -417.786 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.123 local terms energy: -152.274279 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -50.434 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: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -556.063068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.063068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.348619 (E_RNA) where: Base-Base interactions energy: -410.237 where: short stacking energy: -156.774 Base-Backbone interact. energy: -0.524 local terms energy: -145.587659 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -47.381 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: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -556.582079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.582079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.095882 (E_RNA) where: Base-Base interactions energy: -406.020 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.010 local terms energy: -153.539634 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.474 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -543.374407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.374407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.117099 (E_RNA) where: Base-Base interactions energy: -405.240 where: short stacking energy: -153.281 Base-Backbone interact. energy: -0.009 local terms energy: -140.823031 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.955 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -598.483970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.483970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.508811 (E_RNA) where: Base-Base interactions energy: -437.142 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.001 local terms energy: -161.365812 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -603.990420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.990420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.214104 (E_RNA) where: Base-Base interactions energy: -442.103 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.002 local terms energy: -162.109584 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -50.955 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: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -600.915691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.915691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.051138 (E_RNA) where: Base-Base interactions energy: -434.795 where: short stacking energy: -168.604 Base-Backbone interact. energy: -0.211 local terms energy: -166.045117 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -52.850 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -593.664364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.664364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.211948 (E_RNA) where: Base-Base interactions energy: -439.177 where: short stacking energy: -167.860 Base-Backbone interact. energy: 0.131 local terms energy: -156.083396 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -580.589176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.589176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.118456 (E_RNA) where: Base-Base interactions energy: -431.213 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.001 local terms energy: -150.060875 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -575.875830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.875830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.402940 (E_RNA) where: Base-Base interactions energy: -422.928 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.022 local terms energy: -154.095499 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -562.632544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.632544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.747803 (E_RNA) where: Base-Base interactions energy: -420.659 where: short stacking energy: -158.895 Base-Backbone interact. energy: 0.312 local terms energy: -142.400884 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -48.502 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: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -564.936584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.936584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.953349 (E_RNA) where: Base-Base interactions energy: -426.381 where: short stacking energy: -163.913 Base-Backbone interact. energy: -0.001 local terms energy: -138.635669 where: bonds (distance) C4'-P energy: -8.555 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -554.583743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.583743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.099145 (E_RNA) where: Base-Base interactions energy: -415.142 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.011 local terms energy: -139.946517 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -44.424 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -538.607188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.607188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.627468 (E_RNA) where: Base-Base interactions energy: -414.091 where: short stacking energy: -159.967 Base-Backbone interact. energy: 2.918 local terms energy: -128.454340 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -604.394005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.394005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.426678 (E_RNA) where: Base-Base interactions energy: -446.782 where: short stacking energy: -172.415 Base-Backbone interact. energy: -0.240 local terms energy: -157.404987 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -602.980993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.980993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.106497 (E_RNA) where: Base-Base interactions energy: -437.468 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.041 local terms energy: -165.597163 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -589.188990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.188990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.379395 (E_RNA) where: Base-Base interactions energy: -436.725 where: short stacking energy: -165.658 Base-Backbone interact. energy: 1.820 local terms energy: -154.474320 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -577.507463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.507463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.872999 (E_RNA) where: Base-Base interactions energy: -421.856 where: short stacking energy: -163.470 Base-Backbone interact. energy: -0.003 local terms energy: -156.594153 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -578.776327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.776327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.276224 (E_RNA) where: Base-Base interactions energy: -428.461 where: short stacking energy: -167.763 Base-Backbone interact. energy: -0.242 local terms energy: -150.664733 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -570.556325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.556325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.457681 (E_RNA) where: Base-Base interactions energy: -414.033 where: short stacking energy: -163.330 Base-Backbone interact. energy: -0.002 local terms energy: -157.423464 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -563.018299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.018299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.196485 (E_RNA) where: Base-Base interactions energy: -417.403 where: short stacking energy: -151.507 Base-Backbone interact. energy: -0.003 local terms energy: -146.578694 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -566.238161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.238161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.511507 (E_RNA) where: Base-Base interactions energy: -410.439 where: short stacking energy: -152.561 Base-Backbone interact. energy: 0.172 local terms energy: -157.891277 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -557.133989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.133989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.299984 (E_RNA) where: Base-Base interactions energy: -414.113 where: short stacking energy: -172.009 Base-Backbone interact. energy: -0.002 local terms energy: -144.184605 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -541.523723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.523723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.012864 (E_RNA) where: Base-Base interactions energy: -407.184 where: short stacking energy: -154.781 Base-Backbone interact. energy: -0.609 local terms energy: -135.543755 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -604.325416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.325416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.536233 (E_RNA) where: Base-Base interactions energy: -444.418 where: short stacking energy: -170.924 Base-Backbone interact. energy: -0.005 local terms energy: -160.113248 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -605.568666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.568666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.800821 (E_RNA) where: Base-Base interactions energy: -436.854 where: short stacking energy: -171.501 Base-Backbone interact. energy: -0.281 local terms energy: -168.665813 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -591.844648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.844648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.063343 (E_RNA) where: Base-Base interactions energy: -430.751 where: short stacking energy: -163.427 Base-Backbone interact. energy: -0.002 local terms energy: -161.310978 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -583.610434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.610434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.498012 (E_RNA) where: Base-Base interactions energy: -426.259 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.004 local terms energy: -158.235109 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -582.814019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.814019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.177170 (E_RNA) where: Base-Base interactions energy: -424.668 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.239 local terms energy: -158.270717 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -576.129987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.129987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.663877 (E_RNA) where: Base-Base interactions energy: -424.644 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.663 local terms energy: -151.357083 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -572.593174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.593174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.856347 (E_RNA) where: Base-Base interactions energy: -417.526 where: short stacking energy: -153.810 Base-Backbone interact. energy: 0.446 local terms energy: -155.776760 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -50.093 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: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -552.836880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.836880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.385228 (E_RNA) where: Base-Base interactions energy: -411.356 where: short stacking energy: -158.826 Base-Backbone interact. energy: -0.123 local terms energy: -141.905953 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -50.400 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: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -557.055423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.055423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.425770 (E_RNA) where: Base-Base interactions energy: -416.716 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.015 local terms energy: -140.807203 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -563.394779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.394779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.257919 (E_RNA) where: Base-Base interactions energy: -416.830 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.003 local terms energy: -147.424832 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -44.956 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -607.683086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.683086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.903906 (E_RNA) where: Base-Base interactions energy: -438.153 where: short stacking energy: -171.372 Base-Backbone interact. energy: -0.002 local terms energy: -169.748816 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -50.265 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: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -606.658866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.658866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.800171 (E_RNA) where: Base-Base interactions energy: -443.799 where: short stacking energy: -171.890 Base-Backbone interact. energy: -0.042 local terms energy: -162.959075 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -49.974 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: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -591.759811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.759811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.934317 (E_RNA) where: Base-Base interactions energy: -439.782 where: short stacking energy: -168.742 Base-Backbone interact. energy: -0.002 local terms energy: -152.149938 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -48.020 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: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -592.293599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.293599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.648025 (E_RNA) where: Base-Base interactions energy: -436.699 where: short stacking energy: -169.005 Base-Backbone interact. energy: -0.216 local terms energy: -155.733046 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -578.011012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.011012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.712770 (E_RNA) where: Base-Base interactions energy: -425.981 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.002 local terms energy: -152.729714 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -567.004617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.004617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.261393 (E_RNA) where: Base-Base interactions energy: -423.428 where: short stacking energy: -157.994 Base-Backbone interact. energy: -0.008 local terms energy: -143.824876 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -566.851045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.851045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.342615 (E_RNA) where: Base-Base interactions energy: -408.222 where: short stacking energy: -158.229 Base-Backbone interact. energy: -0.648 local terms energy: -158.473381 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -563.761083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.761083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.187632 (E_RNA) where: Base-Base interactions energy: -416.840 where: short stacking energy: -156.852 Base-Backbone interact. energy: -0.004 local terms energy: -147.343556 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -49.652 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: 461 Temperature: 1.300000 Total energy: -560.380532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.380532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.652309 (E_RNA) where: Base-Base interactions energy: -414.728 where: short stacking energy: -159.683 Base-Backbone interact. energy: -0.001 local terms energy: -145.923546 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -47.645 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: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -550.178077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.178077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.416294 (E_RNA) where: Base-Base interactions energy: -417.895 where: short stacking energy: -159.919 Base-Backbone interact. energy: 0.848 local terms energy: -133.369270 where: bonds (distance) C4'-P energy: -12.221 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -51.275 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: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -611.085265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.085265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.261162 (E_RNA) where: Base-Base interactions energy: -447.714 where: short stacking energy: -175.542 Base-Backbone interact. energy: -0.000 local terms energy: -163.546793 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -53.043 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -604.776143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.776143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.880613 (E_RNA) where: Base-Base interactions energy: -440.234 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.124 local terms energy: -164.522771 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -593.870478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.870478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.254458 (E_RNA) where: Base-Base interactions energy: -427.647 where: short stacking energy: -167.203 Base-Backbone interact. energy: -0.002 local terms energy: -166.605784 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -584.548310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.548310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.108388 (E_RNA) where: Base-Base interactions energy: -425.980 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.585 local terms energy: -158.543323 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -589.038093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.038093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.149891 (E_RNA) where: Base-Base interactions energy: -432.586 where: short stacking energy: -168.210 Base-Backbone interact. energy: -0.001 local terms energy: -156.562154 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -49.051 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: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -587.841518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.841518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.066900 (E_RNA) where: Base-Base interactions energy: -434.118 where: short stacking energy: -164.173 Base-Backbone interact. energy: -0.124 local terms energy: -153.825102 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -52.241 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: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -569.014738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.014738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.201997 (E_RNA) where: Base-Base interactions energy: -432.451 where: short stacking energy: -164.092 Base-Backbone interact. energy: -0.004 local terms energy: -136.747256 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -568.773988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.773988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.000787 (E_RNA) where: Base-Base interactions energy: -413.157 where: short stacking energy: -159.166 Base-Backbone interact. energy: -0.004 local terms energy: -155.959248 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -556.889807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.889807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.090406 (E_RNA) where: Base-Base interactions energy: -424.873 where: short stacking energy: -165.504 Base-Backbone interact. energy: -0.001 local terms energy: -135.518301 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.303 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -547.847565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.847565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.370859 (E_RNA) where: Base-Base interactions energy: -409.797 where: short stacking energy: -154.208 Base-Backbone interact. energy: -0.001 local terms energy: -138.572820 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -45.452 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: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -618.176114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.176114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.385530 (E_RNA) where: Base-Base interactions energy: -443.468 where: short stacking energy: -171.948 Base-Backbone interact. energy: -0.007 local terms energy: -174.910823 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -52.361 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: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -602.869541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.869541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.059811 (E_RNA) where: Base-Base interactions energy: -442.071 where: short stacking energy: -169.922 Base-Backbone interact. energy: -0.002 local terms energy: -160.987234 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -51.626 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: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -592.740416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.740416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.993633 (E_RNA) where: Base-Base interactions energy: -429.425 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.001 local terms energy: -163.567852 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -49.086 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: 463 Temperature: 1.050000 Total energy: -591.676897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.676897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.869380 (E_RNA) where: Base-Base interactions energy: -444.830 where: short stacking energy: -171.007 Base-Backbone interact. energy: -0.041 local terms energy: -146.997851 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -585.699004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.699004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.032499 (E_RNA) where: Base-Base interactions energy: -426.937 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.005 local terms energy: -159.234481 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -584.418356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.418356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.646337 (E_RNA) where: Base-Base interactions energy: -427.191 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.020 local terms energy: -158.749290 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -538.896448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.896448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.674340 (E_RNA) where: Base-Base interactions energy: -403.943 where: short stacking energy: -157.580 Base-Backbone interact. energy: -0.007 local terms energy: -140.855993 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -568.967192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.967192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.186426 (E_RNA) where: Base-Base interactions energy: -419.259 where: short stacking energy: -158.127 Base-Backbone interact. energy: -0.238 local terms energy: -150.387025 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -560.187600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.187600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.551993 (E_RNA) where: Base-Base interactions energy: -416.879 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.281 local terms energy: -144.806522 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -544.757118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.757118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.912081 (E_RNA) where: Base-Base interactions energy: -402.712 where: short stacking energy: -147.243 Base-Backbone interact. energy: -0.002 local terms energy: -142.198451 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -47.410 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: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -605.515767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.515767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.633623 (E_RNA) where: Base-Base interactions energy: -448.117 where: short stacking energy: -171.686 Base-Backbone interact. energy: -0.041 local terms energy: -157.475099 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -612.111957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.111957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.190020 (E_RNA) where: Base-Base interactions energy: -447.703 where: short stacking energy: -172.785 Base-Backbone interact. energy: -0.413 local terms energy: -164.074355 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -51.343 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: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -598.730874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.730874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.994127 (E_RNA) where: Base-Base interactions energy: -429.822 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.000 local terms energy: -169.171659 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -50.714 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: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -591.717258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.717258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.915609 (E_RNA) where: Base-Base interactions energy: -430.165 where: short stacking energy: -160.353 Base-Backbone interact. energy: -0.212 local terms energy: -161.537933 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -52.347 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -582.571987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.571987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.006577 (E_RNA) where: Base-Base interactions energy: -427.406 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.003 local terms energy: -155.597010 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -49.706 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: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -577.922335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.922335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.290872 (E_RNA) where: Base-Base interactions energy: -418.282 where: short stacking energy: -165.654 Base-Backbone interact. energy: 0.179 local terms energy: -160.187552 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -48.970 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: 464 Temperature: 1.200000 Total energy: -545.622399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.622399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.857702 (E_RNA) where: Base-Base interactions energy: -412.911 where: short stacking energy: -155.120 Base-Backbone interact. energy: -0.016 local terms energy: -132.931076 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -43.370 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: 464 Temperature: 1.250000 Total energy: -559.625614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.625614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.195882 (E_RNA) where: Base-Base interactions energy: -412.342 where: short stacking energy: -158.218 Base-Backbone interact. energy: -0.150 local terms energy: -147.703985 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -48.870 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: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -551.610584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.610584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.834004 (E_RNA) where: Base-Base interactions energy: -412.322 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.004 local terms energy: -142.557845 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.050 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -557.469092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.469092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.830447 (E_RNA) where: Base-Base interactions energy: -412.265 where: short stacking energy: -155.652 Base-Backbone interact. energy: 1.129 local terms energy: -146.694956 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -47.597 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: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -612.137485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.137485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.199124 (E_RNA) where: Base-Base interactions energy: -440.314 where: short stacking energy: -169.986 Base-Backbone interact. energy: -0.000 local terms energy: -171.884574 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -52.066 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: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -604.613495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.613495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.798760 (E_RNA) where: Base-Base interactions energy: -438.086 where: short stacking energy: -168.653 Base-Backbone interact. energy: -0.001 local terms energy: -166.711701 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -51.877 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: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -599.369661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.369661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.551937 (E_RNA) where: Base-Base interactions energy: -432.667 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.041 local terms energy: -166.843675 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -49.369 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: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -585.322460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.322460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.772809 (E_RNA) where: Base-Base interactions energy: -422.684 where: short stacking energy: -162.947 Base-Backbone interact. energy: -0.322 local terms energy: -162.767398 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -47.933 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: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -580.430771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.430771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.643070 (E_RNA) where: Base-Base interactions energy: -431.671 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.037 local terms energy: -148.934882 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -52.982 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: 465 Temperature: 1.150000 Total energy: -578.054556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.054556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.560210 (E_RNA) where: Base-Base interactions energy: -426.348 where: short stacking energy: -168.493 Base-Backbone interact. energy: -0.002 local terms energy: -152.657541 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -552.485111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.485111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.050482 (E_RNA) where: Base-Base interactions energy: -411.613 where: short stacking energy: -154.578 Base-Backbone interact. energy: -0.165 local terms energy: -145.168597 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.896 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -558.306543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.306543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.573089 (E_RNA) where: Base-Base interactions energy: -415.684 where: short stacking energy: -153.909 Base-Backbone interact. energy: -0.002 local terms energy: -142.887787 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -45.704 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: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -547.667823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.667823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.933438 (E_RNA) where: Base-Base interactions energy: -409.678 where: short stacking energy: -154.832 Base-Backbone interact. energy: -0.004 local terms energy: -138.258249 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -552.755936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.755936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.086203 (E_RNA) where: Base-Base interactions energy: -405.853 where: short stacking energy: -150.567 Base-Backbone interact. energy: 3.018 local terms energy: -150.251246 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -46.168 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: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -609.480572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.480572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.627510 (E_RNA) where: Base-Base interactions energy: -439.692 where: short stacking energy: -168.581 Base-Backbone interact. energy: -0.003 local terms energy: -169.932039 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -49.410 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: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -606.200141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.200141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.357093 (E_RNA) where: Base-Base interactions energy: -435.258 where: short stacking energy: -173.015 Base-Backbone interact. energy: -0.631 local terms energy: -170.467923 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -50.687 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: 466 Temperature: 1.000000 Total energy: -586.602033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.602033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.206331 (E_RNA) where: Base-Base interactions energy: -432.029 where: short stacking energy: -169.463 Base-Backbone interact. energy: -0.025 local terms energy: -155.152315 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -51.114 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: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -587.088909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.088909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.396133 (E_RNA) where: Base-Base interactions energy: -431.547 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.003 local terms energy: -155.845472 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -50.172 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: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -583.775991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.775991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.177642 (E_RNA) where: Base-Base interactions energy: -420.937 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.003 local terms energy: -163.237187 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -50.664 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: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -580.593067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.593067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.853899 (E_RNA) where: Base-Base interactions energy: -430.514 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.290 local terms energy: -150.049244 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -574.237325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.237325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.785653 (E_RNA) where: Base-Base interactions energy: -428.227 where: short stacking energy: -167.350 Base-Backbone interact. energy: -0.002 local terms energy: -146.556229 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -550.699011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.699011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.070318 (E_RNA) where: Base-Base interactions energy: -398.962 where: short stacking energy: -148.125 Base-Backbone interact. energy: -0.017 local terms energy: -154.678547 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.586 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -551.917344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.917344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.202409 (E_RNA) where: Base-Base interactions energy: -410.858 where: short stacking energy: -153.541 Base-Backbone interact. energy: -0.007 local terms energy: -141.337346 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -46.224 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: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -551.507272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.507272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.971674 (E_RNA) where: Base-Base interactions energy: -416.540 where: short stacking energy: -164.067 Base-Backbone interact. energy: 2.366 local terms energy: -138.103389 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -606.905772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.905772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.124235 (E_RNA) where: Base-Base interactions energy: -429.501 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.611 local terms energy: -177.012097 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -603.487222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.487222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.557041 (E_RNA) where: Base-Base interactions energy: -448.767 where: short stacking energy: -172.263 Base-Backbone interact. energy: -0.014 local terms energy: -154.775774 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -49.442 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: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -599.857367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.857367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.945343 (E_RNA) where: Base-Base interactions energy: -433.196 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.000 local terms energy: -166.748674 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -588.786199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.786199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.029658 (E_RNA) where: Base-Base interactions energy: -428.851 where: short stacking energy: -163.846 Base-Backbone interact. energy: -0.012 local terms energy: -160.166966 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -578.827946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.827946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.381802 (E_RNA) where: Base-Base interactions energy: -426.206 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.011 local terms energy: -153.165169 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -49.860 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: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -569.621925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.621925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.980770 (E_RNA) where: Base-Base interactions energy: -415.824 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.002 local terms energy: -154.154917 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -580.828158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.828158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.907072 (E_RNA) where: Base-Base interactions energy: -421.791 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.002 local terms energy: -159.114351 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -50.116 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: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -561.694421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.694421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.329430 (E_RNA) where: Base-Base interactions energy: -417.747 where: short stacking energy: -158.707 Base-Backbone interact. energy: -0.006 local terms energy: -144.576929 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -545.344749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.344749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.720354 (E_RNA) where: Base-Base interactions energy: -403.972 where: short stacking energy: -155.599 Base-Backbone interact. energy: 1.412 local terms energy: -145.639618 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.480 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -566.454741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.454741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.965512 (E_RNA) where: Base-Base interactions energy: -416.844 where: short stacking energy: -159.552 Base-Backbone interact. energy: -0.001 local terms energy: -150.419495 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -607.210197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.210197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.423085 (E_RNA) where: Base-Base interactions energy: -442.720 where: short stacking energy: -170.333 Base-Backbone interact. energy: -0.001 local terms energy: -164.701876 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -51.938 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: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -597.694831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.694831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.849542 (E_RNA) where: Base-Base interactions energy: -444.141 where: short stacking energy: -173.955 Base-Backbone interact. energy: -0.005 local terms energy: -153.704309 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -51.574 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: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -598.297270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.297270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.614011 (E_RNA) where: Base-Base interactions energy: -440.067 where: short stacking energy: -174.986 Base-Backbone interact. energy: -0.001 local terms energy: -158.545518 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -596.046469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.046469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.298544 (E_RNA) where: Base-Base interactions energy: -436.417 where: short stacking energy: -176.056 Base-Backbone interact. energy: -0.000 local terms energy: -159.881088 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -573.028244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.028244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.250899 (E_RNA) where: Base-Base interactions energy: -432.285 where: short stacking energy: -162.633 Base-Backbone interact. energy: -0.048 local terms energy: -140.918088 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -568.282489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.282489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.781046 (E_RNA) where: Base-Base interactions energy: -423.037 where: short stacking energy: -165.685 Base-Backbone interact. energy: -0.397 local terms energy: -145.346486 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -48.166 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: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -559.114314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.114314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.352236 (E_RNA) where: Base-Base interactions energy: -410.228 where: short stacking energy: -158.371 Base-Backbone interact. energy: -0.006 local terms energy: -149.118921 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -561.047499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.047499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.375050 (E_RNA) where: Base-Base interactions energy: -422.859 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.001 local terms energy: -138.515656 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -45.399 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: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -545.074904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.074904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.580185 (E_RNA) where: Base-Base interactions energy: -401.355 where: short stacking energy: -154.398 Base-Backbone interact. energy: -0.125 local terms energy: -144.839421 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -537.001782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.001782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.300527 (E_RNA) where: Base-Base interactions energy: -408.735 where: short stacking energy: -152.497 Base-Backbone interact. energy: -0.055 local terms energy: -129.027885 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -609.459876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.459876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.539786 (E_RNA) where: Base-Base interactions energy: -448.670 where: short stacking energy: -172.911 Base-Backbone interact. energy: -0.002 local terms energy: -160.867806 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -603.897354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.897354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.006377 (E_RNA) where: Base-Base interactions energy: -446.896 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.000 local terms energy: -157.109699 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -49.514 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: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -592.533031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.533031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.861413 (E_RNA) where: Base-Base interactions energy: -424.275 where: short stacking energy: -163.037 Base-Backbone interact. energy: -0.001 local terms energy: -168.584805 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -49.841 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: 469 Temperature: 1.050000 Total energy: -592.947878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.947878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.154744 (E_RNA) where: Base-Base interactions energy: -436.847 where: short stacking energy: -170.261 Base-Backbone interact. energy: -0.000 local terms energy: -156.307704 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -576.826499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.826499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.980741 (E_RNA) where: Base-Base interactions energy: -420.515 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.005 local terms energy: -156.461230 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -569.209525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.209525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.456723 (E_RNA) where: Base-Base interactions energy: -413.742 where: short stacking energy: -164.345 Base-Backbone interact. energy: -0.000 local terms energy: -155.827599 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -569.484170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.484170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.813926 (E_RNA) where: Base-Base interactions energy: -421.830 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.002 local terms energy: -147.982148 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -556.832411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.832411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.129459 (E_RNA) where: Base-Base interactions energy: -416.170 where: short stacking energy: -161.126 Base-Backbone interact. energy: -0.239 local terms energy: -140.720504 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -50.524 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: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -569.728338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.728338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.721309 (E_RNA) where: Base-Base interactions energy: -419.189 where: short stacking energy: -170.180 Base-Backbone interact. energy: -0.022 local terms energy: -151.879512 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -530.259858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.259858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.556413 (E_RNA) where: Base-Base interactions energy: -398.415 where: short stacking energy: -147.519 Base-Backbone interact. energy: -0.032 local terms energy: -136.287632 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.178 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -608.767828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.767828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.208421 (E_RNA) where: Base-Base interactions energy: -443.811 where: short stacking energy: -177.023 Base-Backbone interact. energy: -0.001 local terms energy: -165.396796 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -603.500964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.500964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.599525 (E_RNA) where: Base-Base interactions energy: -445.203 where: short stacking energy: -172.336 Base-Backbone interact. energy: -0.157 local terms energy: -158.240149 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -603.141303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.141303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.258266 (E_RNA) where: Base-Base interactions energy: -443.855 where: short stacking energy: -174.713 Base-Backbone interact. energy: -0.000 local terms energy: -159.402911 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -589.650595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.650595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.899350 (E_RNA) where: Base-Base interactions energy: -435.983 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.001 local terms energy: -153.915547 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -571.306851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.306851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.577251 (E_RNA) where: Base-Base interactions energy: -417.860 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.279 local terms energy: -153.438301 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -47.899 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: 470 Temperature: 1.150000 Total energy: -574.596896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.596896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.850603 (E_RNA) where: Base-Base interactions energy: -419.162 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.005 local terms energy: -155.683705 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -565.660098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.660098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.114653 (E_RNA) where: Base-Base interactions energy: -424.397 where: short stacking energy: -164.988 Base-Backbone interact. energy: -0.044 local terms energy: -141.673702 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -559.979013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.979013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.838928 (E_RNA) where: Base-Base interactions energy: -420.434 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.002 local terms energy: -140.402439 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -553.537139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.537139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.838414 (E_RNA) where: Base-Base interactions energy: -408.354 where: short stacking energy: -154.385 Base-Backbone interact. energy: -0.001 local terms energy: -145.483611 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -46.774 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: 470 Temperature: 1.350000 Total energy: -531.810602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.810602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.460033 (E_RNA) where: Base-Base interactions energy: -404.632 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.181 local terms energy: -128.120285 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -10.585 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -611.287527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.287527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.508198 (E_RNA) where: Base-Base interactions energy: -439.661 where: short stacking energy: -168.912 Base-Backbone interact. energy: -0.000 local terms energy: -171.846421 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -51.581 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: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -606.556525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.556525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.060221 (E_RNA) where: Base-Base interactions energy: -437.299 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.000 local terms energy: -169.760515 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -51.150 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: 471 Temperature: 1.000000 Total energy: -591.143228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.143228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.195401 (E_RNA) where: Base-Base interactions energy: -439.297 where: short stacking energy: -171.216 Base-Backbone interact. energy: -0.002 local terms energy: -152.897765 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -591.584688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.584688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.333766 (E_RNA) where: Base-Base interactions energy: -432.445 where: short stacking energy: -169.891 Base-Backbone interact. energy: -0.001 local terms energy: -159.887229 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -49.387 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: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -582.123449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.123449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.470481 (E_RNA) where: Base-Base interactions energy: -422.479 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.289 local terms energy: -159.725986 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -573.519630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.519630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.639162 (E_RNA) where: Base-Base interactions energy: -417.850 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.173 local terms energy: -155.616128 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -51.462 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: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -564.711336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.711336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.072776 (E_RNA) where: Base-Base interactions energy: -414.081 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.578 local terms energy: -150.519933 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -563.825987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.825987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.342083 (E_RNA) where: Base-Base interactions energy: -411.260 where: short stacking energy: -160.158 Base-Backbone interact. energy: -0.115 local terms energy: -153.221928 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -563.430589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.430589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.871778 (E_RNA) where: Base-Base interactions energy: -424.937 where: short stacking energy: -166.870 Base-Backbone interact. energy: -0.001 local terms energy: -139.109873 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -515.390420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.390420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.079510 (E_RNA) where: Base-Base interactions energy: -407.942 where: short stacking energy: -159.344 Base-Backbone interact. energy: -0.022 local terms energy: -112.983798 where: bonds (distance) C4'-P energy: -10.101 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.868 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -610.904530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.904530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.216677 (E_RNA) where: Base-Base interactions energy: -447.303 where: short stacking energy: -170.103 Base-Backbone interact. energy: -0.001 local terms energy: -163.913133 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -598.667731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.667731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.917571 (E_RNA) where: Base-Base interactions energy: -436.949 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.002 local terms energy: -161.966134 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -596.920279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.920279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.976589 (E_RNA) where: Base-Base interactions energy: -433.384 where: short stacking energy: -166.796 Base-Backbone interact. energy: -0.164 local terms energy: -163.428993 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -584.650537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.650537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.872999 (E_RNA) where: Base-Base interactions energy: -430.795 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.006 local terms energy: -154.072785 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -48.472 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: 472 Temperature: 1.100000 Total energy: -581.948752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.948752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.212688 (E_RNA) where: Base-Base interactions energy: -427.066 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.001 local terms energy: -155.145658 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -566.313405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.313405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.551043 (E_RNA) where: Base-Base interactions energy: -410.411 where: short stacking energy: -154.098 Base-Backbone interact. energy: -0.011 local terms energy: -156.153403 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -564.809768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.809768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.236322 (E_RNA) where: Base-Base interactions energy: -422.059 where: short stacking energy: -163.417 Base-Backbone interact. energy: -0.059 local terms energy: -144.466669 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -558.712073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.712073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.059381 (E_RNA) where: Base-Base interactions energy: -416.074 where: short stacking energy: -161.886 Base-Backbone interact. energy: -0.681 local terms energy: -143.062124 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -547.246816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.246816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.478877 (E_RNA) where: Base-Base interactions energy: -416.832 where: short stacking energy: -152.591 Base-Backbone interact. energy: -0.296 local terms energy: -137.797597 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.447 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -547.453981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.453981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.569274 (E_RNA) where: Base-Base interactions energy: -404.317 where: short stacking energy: -157.188 Base-Backbone interact. energy: -0.002 local terms energy: -144.249763 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -616.269183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.269183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.300048 (E_RNA) where: Base-Base interactions energy: -444.402 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.001 local terms energy: -171.897136 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -52.258 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: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -601.415571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.415571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.888525 (E_RNA) where: Base-Base interactions energy: -444.248 where: short stacking energy: -172.760 Base-Backbone interact. energy: -0.001 local terms energy: -157.640390 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -597.630179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.630179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.768458 (E_RNA) where: Base-Base interactions energy: -438.991 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.506 local terms energy: -158.742799 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -590.787137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.787137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.195849 (E_RNA) where: Base-Base interactions energy: -435.097 where: short stacking energy: -173.628 Base-Backbone interact. energy: -0.000 local terms energy: -156.098759 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -49.976 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: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -591.278794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.278794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.512322 (E_RNA) where: Base-Base interactions energy: -429.510 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.042 local terms energy: -161.959834 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -47.930 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: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -576.818191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.818191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.043121 (E_RNA) where: Base-Base interactions energy: -420.775 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.004 local terms energy: -159.255478 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.992 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -552.316661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.316661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.714459 (E_RNA) where: Base-Base interactions energy: -412.042 where: short stacking energy: -159.833 Base-Backbone interact. energy: 4.935 local terms energy: -145.607435 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -49.794 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: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -566.899857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.899857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.170368 (E_RNA) where: Base-Base interactions energy: -422.827 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.001 local terms energy: -146.416349 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.074 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -538.094611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.094611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.359656 (E_RNA) where: Base-Base interactions energy: -405.018 where: short stacking energy: -152.018 Base-Backbone interact. energy: -0.126 local terms energy: -133.215984 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -48.911 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: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -538.403679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.403679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.682570 (E_RNA) where: Base-Base interactions energy: -413.888 where: short stacking energy: -154.120 Base-Backbone interact. energy: -0.007 local terms energy: -124.787154 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -612.847327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.847327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.921343 (E_RNA) where: Base-Base interactions energy: -445.139 where: short stacking energy: -171.234 Base-Backbone interact. energy: -0.001 local terms energy: -167.781389 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -604.445167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.445167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.678855 (E_RNA) where: Base-Base interactions energy: -444.562 where: short stacking energy: -177.138 Base-Backbone interact. energy: -0.001 local terms energy: -160.115009 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -587.072411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.072411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.478187 (E_RNA) where: Base-Base interactions energy: -433.871 where: short stacking energy: -171.663 Base-Backbone interact. energy: -0.002 local terms energy: -153.605128 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -51.576 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: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -587.104040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.104040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.038336 (E_RNA) where: Base-Base interactions energy: -434.685 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.001 local terms energy: -153.352450 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -579.803083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.803083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.006638 (E_RNA) where: Base-Base interactions energy: -415.667 where: short stacking energy: -155.999 Base-Backbone interact. energy: -0.001 local terms energy: -164.338272 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -574.778734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.778734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.203101 (E_RNA) where: Base-Base interactions energy: -419.508 where: short stacking energy: -153.615 Base-Backbone interact. energy: 0.813 local terms energy: -156.507890 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -569.673723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.673723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.178316 (E_RNA) where: Base-Base interactions energy: -425.614 where: short stacking energy: -169.534 Base-Backbone interact. energy: -0.010 local terms energy: -144.554498 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -565.058786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.058786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.120451 (E_RNA) where: Base-Base interactions energy: -416.887 where: short stacking energy: -161.957 Base-Backbone interact. energy: -0.028 local terms energy: -148.205652 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -48.525 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: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -544.951333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.951333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.400965 (E_RNA) where: Base-Base interactions energy: -405.522 where: short stacking energy: -152.273 Base-Backbone interact. energy: -0.125 local terms energy: -139.754330 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -48.968 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: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -544.931858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.931858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.253843 (E_RNA) where: Base-Base interactions energy: -403.180 where: short stacking energy: -155.059 Base-Backbone interact. energy: -0.282 local terms energy: -143.599045 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -601.342535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.342535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.519893 (E_RNA) where: Base-Base interactions energy: -438.867 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.002 local terms energy: -162.650621 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -49.144 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: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -603.358251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.358251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.692738 (E_RNA) where: Base-Base interactions energy: -439.239 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.004 local terms energy: -164.450449 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -583.719313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.719313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.079817 (E_RNA) where: Base-Base interactions energy: -430.986 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.008 local terms energy: -153.085856 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -587.850083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.850083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.185248 (E_RNA) where: Base-Base interactions energy: -427.053 where: short stacking energy: -162.126 Base-Backbone interact. energy: -0.002 local terms energy: -161.129448 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -588.764137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.764137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.168708 (E_RNA) where: Base-Base interactions energy: -436.323 where: short stacking energy: -170.680 Base-Backbone interact. energy: -0.002 local terms energy: -153.352957 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -564.211108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.211108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.462644 (E_RNA) where: Base-Base interactions energy: -424.429 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.016 local terms energy: -141.819090 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -567.640006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.640006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.168241 (E_RNA) where: Base-Base interactions energy: -416.153 where: short stacking energy: -160.238 Base-Backbone interact. energy: -0.898 local terms energy: -151.117511 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -554.411276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.411276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.663595 (E_RNA) where: Base-Base interactions energy: -410.062 where: short stacking energy: -154.503 Base-Backbone interact. energy: 0.775 local terms energy: -145.376634 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -49.373 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: 475 Temperature: 1.300000 Total energy: -556.339656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.339656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.800503 (E_RNA) where: Base-Base interactions energy: -413.958 where: short stacking energy: -158.136 Base-Backbone interact. energy: -0.002 local terms energy: -142.840542 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -534.466805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.466805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.576644 (E_RNA) where: Base-Base interactions energy: -398.175 where: short stacking energy: -146.607 Base-Backbone interact. energy: -0.155 local terms energy: -137.850152 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -609.444876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.444876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.514782 (E_RNA) where: Base-Base interactions energy: -448.609 where: short stacking energy: -171.014 Base-Backbone interact. energy: -0.004 local terms energy: -160.902551 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -596.083134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.083134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.693425 (E_RNA) where: Base-Base interactions energy: -438.862 where: short stacking energy: -170.107 Base-Backbone interact. energy: -0.001 local terms energy: -157.830226 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -48.108 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: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -594.810876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.810876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.196071 (E_RNA) where: Base-Base interactions energy: -435.912 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.003 local terms energy: -159.281208 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -51.681 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: 476 Temperature: 1.050000 Total energy: -594.149216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.149216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.344481 (E_RNA) where: Base-Base interactions energy: -435.808 where: short stacking energy: -167.924 Base-Backbone interact. energy: -0.000 local terms energy: -158.535841 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -50.292 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: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -584.974591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.974591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.139478 (E_RNA) where: Base-Base interactions energy: -433.767 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.241 local terms energy: -151.852064 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -573.097838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.097838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.321729 (E_RNA) where: Base-Base interactions energy: -414.598 where: short stacking energy: -159.646 Base-Backbone interact. energy: -0.001 local terms energy: -158.723364 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -567.900406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.900406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.128151 (E_RNA) where: Base-Base interactions energy: -417.011 where: short stacking energy: -157.986 Base-Backbone interact. energy: -0.279 local terms energy: -151.000208 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -571.296820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.296820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.054089 (E_RNA) where: Base-Base interactions energy: -418.233 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.067 local terms energy: -153.754741 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -560.254579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.254579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.529356 (E_RNA) where: Base-Base interactions energy: -416.301 where: short stacking energy: -159.200 Base-Backbone interact. energy: -0.240 local terms energy: -144.627800 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -544.370622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.370622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.914935 (E_RNA) where: Base-Base interactions energy: -400.399 where: short stacking energy: -153.965 Base-Backbone interact. energy: 0.209 local terms energy: -144.724382 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -45.057 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: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -608.568703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.568703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.866805 (E_RNA) where: Base-Base interactions energy: -446.001 where: short stacking energy: -170.745 Base-Backbone interact. energy: -0.291 local terms energy: -162.574771 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -52.281 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: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -592.553452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.553452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.760057 (E_RNA) where: Base-Base interactions energy: -444.791 where: short stacking energy: -172.328 Base-Backbone interact. energy: -0.046 local terms energy: -147.923022 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -47.353 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: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -592.207904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.207904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.466517 (E_RNA) where: Base-Base interactions energy: -425.598 where: short stacking energy: -168.172 Base-Backbone interact. energy: -0.003 local terms energy: -166.865097 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -586.734414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.734414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.942346 (E_RNA) where: Base-Base interactions energy: -429.880 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.013 local terms energy: -157.412227 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -575.424413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.424413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.831708 (E_RNA) where: Base-Base interactions energy: -430.739 where: short stacking energy: -162.356 Base-Backbone interact. energy: -0.001 local terms energy: -145.091360 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -575.388072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.388072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.636324 (E_RNA) where: Base-Base interactions energy: -417.854 where: short stacking energy: -158.626 Base-Backbone interact. energy: -0.002 local terms energy: -158.263838 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -570.263342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.263342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.595938 (E_RNA) where: Base-Base interactions energy: -417.552 where: short stacking energy: -164.881 Base-Backbone interact. energy: -0.009 local terms energy: -153.034463 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -569.151932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.151932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.361220 (E_RNA) where: Base-Base interactions energy: -425.548 where: short stacking energy: -159.134 Base-Backbone interact. energy: -0.006 local terms energy: -143.807963 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -548.197135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.197135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.872821 (E_RNA) where: Base-Base interactions energy: -410.148 where: short stacking energy: -159.995 Base-Backbone interact. energy: -0.023 local terms energy: -138.702039 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -550.413659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.413659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.527302 (E_RNA) where: Base-Base interactions energy: -405.930 where: short stacking energy: -151.754 Base-Backbone interact. energy: -0.050 local terms energy: -144.547337 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -47.343 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: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -611.456125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.456125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.911301 (E_RNA) where: Base-Base interactions energy: -445.999 where: short stacking energy: -173.470 Base-Backbone interact. energy: -0.000 local terms energy: -165.911968 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -593.639486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.639486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.745832 (E_RNA) where: Base-Base interactions energy: -438.986 where: short stacking energy: -169.532 Base-Backbone interact. energy: -0.041 local terms energy: -154.718336 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -47.750 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: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -597.754498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.754498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.858619 (E_RNA) where: Base-Base interactions energy: -431.596 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.000 local terms energy: -166.262894 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -52.037 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: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -588.139018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.139018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.609072 (E_RNA) where: Base-Base interactions energy: -431.305 where: short stacking energy: -166.027 Base-Backbone interact. energy: -0.001 local terms energy: -157.303154 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -47.492 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: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -581.303765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.303765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.645131 (E_RNA) where: Base-Base interactions energy: -419.832 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.027 local terms energy: -161.786248 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -571.854323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.854323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.657421 (E_RNA) where: Base-Base interactions energy: -423.963 where: short stacking energy: -161.738 Base-Backbone interact. energy: -0.002 local terms energy: -148.692023 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -569.666300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.666300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.052702 (E_RNA) where: Base-Base interactions energy: -428.981 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.014 local terms energy: -141.057511 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -49.225 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: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -571.612628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.612628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.001531 (E_RNA) where: Base-Base interactions energy: -418.755 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.002 local terms energy: -153.244260 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -545.604185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.604185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.974954 (E_RNA) where: Base-Base interactions energy: -411.029 where: short stacking energy: -157.713 Base-Backbone interact. energy: 1.172 local terms energy: -136.118023 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -549.062066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.062066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.337946 (E_RNA) where: Base-Base interactions energy: -408.511 where: short stacking energy: -156.882 Base-Backbone interact. energy: -0.001 local terms energy: -140.825617 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -49.280 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: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -607.396188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.396188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.727955 (E_RNA) where: Base-Base interactions energy: -440.895 where: short stacking energy: -174.158 Base-Backbone interact. energy: -0.006 local terms energy: -166.826923 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -598.840012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.840012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.864455 (E_RNA) where: Base-Base interactions energy: -446.722 where: short stacking energy: -172.955 Base-Backbone interact. energy: -0.002 local terms energy: -152.962625 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -589.545360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.545360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.887796 (E_RNA) where: Base-Base interactions energy: -431.796 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.006 local terms energy: -158.085572 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -51.201 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: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -587.236901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.236901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.608589 (E_RNA) where: Base-Base interactions energy: -437.492 where: short stacking energy: -169.487 Base-Backbone interact. energy: -0.004 local terms energy: -150.491334 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -581.562771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.562771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.750330 (E_RNA) where: Base-Base interactions energy: -430.145 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.001 local terms energy: -151.603594 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -580.111585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.111585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.636307 (E_RNA) where: Base-Base interactions energy: -427.749 where: short stacking energy: -168.784 Base-Backbone interact. energy: -0.015 local terms energy: -153.106941 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -560.091939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.091939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.558973 (E_RNA) where: Base-Base interactions energy: -419.192 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.042 local terms energy: -141.324722 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -565.684683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.684683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.413444 (E_RNA) where: Base-Base interactions energy: -412.898 where: short stacking energy: -160.099 Base-Backbone interact. energy: -0.122 local terms energy: -153.393062 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -47.625 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: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -547.373018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.373018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.729568 (E_RNA) where: Base-Base interactions energy: -407.348 where: short stacking energy: -155.827 Base-Backbone interact. energy: -0.219 local terms energy: -140.163163 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -546.168236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.168236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.513801 (E_RNA) where: Base-Base interactions energy: -413.532 where: short stacking energy: -152.466 Base-Backbone interact. energy: -0.007 local terms energy: -132.974338 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -46.321 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: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -608.066268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.066268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.188288 (E_RNA) where: Base-Base interactions energy: -445.654 where: short stacking energy: -175.111 Base-Backbone interact. energy: -0.000 local terms energy: -164.711416 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.178 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -599.605040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.605040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.816291 (E_RNA) where: Base-Base interactions energy: -442.680 where: short stacking energy: -170.385 Base-Backbone interact. energy: -0.002 local terms energy: -157.134259 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -594.609468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.609468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.985026 (E_RNA) where: Base-Base interactions energy: -432.138 where: short stacking energy: -165.723 Base-Backbone interact. energy: -0.001 local terms energy: -162.846049 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -51.344 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: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -584.536941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.536941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.743141 (E_RNA) where: Base-Base interactions energy: -435.069 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.002 local terms energy: -151.110083 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -580.676187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.676187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.897401 (E_RNA) where: Base-Base interactions energy: -426.816 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.043 local terms energy: -154.038423 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -47.535 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: 480 Temperature: 1.150000 Total energy: -577.572659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.572659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.844603 (E_RNA) where: Base-Base interactions energy: -429.344 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.041 local terms energy: -148.459426 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -569.161935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.161935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.565574 (E_RNA) where: Base-Base interactions energy: -414.500 where: short stacking energy: -165.613 Base-Backbone interact. energy: -0.012 local terms energy: -155.053832 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -47.882 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: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -561.774006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.774006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.047911 (E_RNA) where: Base-Base interactions energy: -419.020 where: short stacking energy: -160.429 Base-Backbone interact. energy: -0.002 local terms energy: -143.025578 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -47.213 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: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -562.227430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.227430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.715409 (E_RNA) where: Base-Base interactions energy: -421.961 where: short stacking energy: -164.752 Base-Backbone interact. energy: -0.001 local terms energy: -140.753096 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -48.174 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: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -528.817711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.817711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.635884 (E_RNA) where: Base-Base interactions energy: -403.479 where: short stacking energy: -155.302 Base-Backbone interact. energy: 0.327 local terms energy: -128.643401 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.160 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -617.454751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.454751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.527376 (E_RNA) where: Base-Base interactions energy: -450.747 where: short stacking energy: -177.937 Base-Backbone interact. energy: -0.002 local terms energy: -167.208254 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -53.085 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -598.744695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.744695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.954375 (E_RNA) where: Base-Base interactions energy: -437.053 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.000 local terms energy: -161.901435 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -51.245 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: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -606.699319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.699319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.911352 (E_RNA) where: Base-Base interactions energy: -438.286 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.364 local terms energy: -168.261600 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -597.242945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.242945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.531632 (E_RNA) where: Base-Base interactions energy: -443.175 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.001 local terms energy: -154.355099 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -49.235 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: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -586.171178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.171178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.506697 (E_RNA) where: Base-Base interactions energy: -432.084 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.041 local terms energy: -156.338346 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.957 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -584.449884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.449884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.627664 (E_RNA) where: Base-Base interactions energy: -431.131 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.002 local terms energy: -153.493820 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -49.040 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: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -577.567269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.567269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358261 (E_RNA) where: Base-Base interactions energy: -420.353 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.259 local terms energy: -157.746818 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -573.670600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.670600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.185932 (E_RNA) where: Base-Base interactions energy: -425.556 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.042 local terms energy: -148.587688 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -564.188374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.188374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.264927 (E_RNA) where: Base-Base interactions energy: -414.166 where: short stacking energy: -156.545 Base-Backbone interact. energy: -0.001 local terms energy: -150.098549 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -47.089 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: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -540.635733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.635733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.894325 (E_RNA) where: Base-Base interactions energy: -409.171 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.008 local terms energy: -131.715915 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -48.482 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: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -606.405439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.405439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.458982 (E_RNA) where: Base-Base interactions energy: -448.751 where: short stacking energy: -170.831 Base-Backbone interact. energy: -0.001 local terms energy: -157.707236 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -601.200368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.200368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.440148 (E_RNA) where: Base-Base interactions energy: -440.948 where: short stacking energy: -172.131 Base-Backbone interact. energy: -0.486 local terms energy: -161.803301 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.797 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -600.787503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.787503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.250125 (E_RNA) where: Base-Base interactions energy: -438.824 where: short stacking energy: -169.609 Base-Backbone interact. energy: -0.042 local terms energy: -162.383401 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -588.197229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.197229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.663215 (E_RNA) where: Base-Base interactions energy: -429.361 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.003 local terms energy: -159.299516 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -589.619012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.619012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.758942 (E_RNA) where: Base-Base interactions energy: -434.618 where: short stacking energy: -169.432 Base-Backbone interact. energy: -0.000 local terms energy: -155.307042 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -566.857910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.857910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.085319 (E_RNA) where: Base-Base interactions energy: -429.414 where: short stacking energy: -166.614 Base-Backbone interact. energy: -0.819 local terms energy: -136.876102 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -570.282438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.282438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.841887 (E_RNA) where: Base-Base interactions energy: -428.941 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.002 local terms energy: -141.899427 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -559.473391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.473391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.909779 (E_RNA) where: Base-Base interactions energy: -417.890 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.008 local terms energy: -142.012477 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -49.246 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: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -568.807519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.807519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.969669 (E_RNA) where: Base-Base interactions energy: -416.667 where: short stacking energy: -157.194 Base-Backbone interact. energy: -0.002 local terms energy: -152.897097 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -552.441184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.441184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.187238 (E_RNA) where: Base-Base interactions energy: -406.778 where: short stacking energy: -149.591 Base-Backbone interact. energy: -0.003 local terms energy: -146.405621 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -47.262 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: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -606.080188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.080188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.343515 (E_RNA) where: Base-Base interactions energy: -446.560 where: short stacking energy: -171.644 Base-Backbone interact. energy: -0.002 local terms energy: -161.555040 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -594.181893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.181893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.433296 (E_RNA) where: Base-Base interactions energy: -439.202 where: short stacking energy: -172.040 Base-Backbone interact. energy: -0.003 local terms energy: -155.227563 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -607.354224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.354224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.407072 (E_RNA) where: Base-Base interactions energy: -444.340 where: short stacking energy: -171.889 Base-Backbone interact. energy: -0.001 local terms energy: -164.149442 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -586.107687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.107687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.445446 (E_RNA) where: Base-Base interactions energy: -429.983 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.001 local terms energy: -156.460683 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -581.253487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.253487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.888326 (E_RNA) where: Base-Base interactions energy: -421.758 where: short stacking energy: -165.055 Base-Backbone interact. energy: -0.003 local terms energy: -160.126925 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -568.809912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.809912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.345734 (E_RNA) where: Base-Base interactions energy: -423.922 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.024 local terms energy: -145.399321 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -570.090793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.090793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.369535 (E_RNA) where: Base-Base interactions energy: -427.565 where: short stacking energy: -168.330 Base-Backbone interact. energy: -0.000 local terms energy: -148.676719 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.873 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -567.630834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.630834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.309619 (E_RNA) where: Base-Base interactions energy: -428.133 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.045 local terms energy: -140.132436 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -50.002 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: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -543.479947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.479947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.059991 (E_RNA) where: Base-Base interactions energy: -397.788 where: short stacking energy: -153.563 Base-Backbone interact. energy: -0.003 local terms energy: -146.354875 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -555.160072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.160072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.574380 (E_RNA) where: Base-Base interactions energy: -417.636 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.003 local terms energy: -137.935243 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -48.859 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: 484 Temperature: 0.900000 Total energy: -610.932539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.932539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.360832 (E_RNA) where: Base-Base interactions energy: -444.407 where: short stacking energy: -174.634 Base-Backbone interact. energy: -0.175 local terms energy: -166.799101 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.428 (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: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -602.580518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.580518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.895750 (E_RNA) where: Base-Base interactions energy: -436.739 where: short stacking energy: -173.429 Base-Backbone interact. energy: -0.012 local terms energy: -166.144673 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -601.092508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.092508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.273454 (E_RNA) where: Base-Base interactions energy: -442.375 where: short stacking energy: -171.657 Base-Backbone interact. energy: -0.000 local terms energy: -160.562805 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -580.042235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.042235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.638911 (E_RNA) where: Base-Base interactions energy: -422.874 where: short stacking energy: -169.637 Base-Backbone interact. energy: -0.577 local terms energy: -157.187810 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -584.052804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.052804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.400003 (E_RNA) where: Base-Base interactions energy: -433.118 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.002 local terms energy: -151.280208 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -580.034106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.034106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.093376 (E_RNA) where: Base-Base interactions energy: -429.170 where: short stacking energy: -162.833 Base-Backbone interact. energy: -0.001 local terms energy: -150.922294 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -571.555523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.555523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.299400 (E_RNA) where: Base-Base interactions energy: -423.848 where: short stacking energy: -163.617 Base-Backbone interact. energy: 0.547 local terms energy: -150.285743 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -551.764711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.764711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.949976 (E_RNA) where: Base-Base interactions energy: -403.209 where: short stacking energy: -150.384 Base-Backbone interact. energy: 2.556 local terms energy: -151.296584 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -553.369350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.369350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.735905 (E_RNA) where: Base-Base interactions energy: -423.347 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.001 local terms energy: -130.387284 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -545.074801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.074801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.609047 (E_RNA) where: Base-Base interactions energy: -409.102 where: short stacking energy: -152.998 Base-Backbone interact. energy: -0.181 local terms energy: -136.885043 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -613.636824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.636824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.873589 (E_RNA) where: Base-Base interactions energy: -449.917 where: short stacking energy: -174.437 Base-Backbone interact. energy: -0.004 local terms energy: -164.443438 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -601.043004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.043004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.458148 (E_RNA) where: Base-Base interactions energy: -435.958 where: short stacking energy: -168.974 Base-Backbone interact. energy: -0.005 local terms energy: -165.495182 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -595.922157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.922157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.136695 (E_RNA) where: Base-Base interactions energy: -433.591 where: short stacking energy: -170.462 Base-Backbone interact. energy: -0.012 local terms energy: -162.533914 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -592.525997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.525997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.862678 (E_RNA) where: Base-Base interactions energy: -433.714 where: short stacking energy: -169.965 Base-Backbone interact. energy: -0.657 local terms energy: -158.492423 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -50.127 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: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -582.820972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.820972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.160797 (E_RNA) where: Base-Base interactions energy: -421.729 where: short stacking energy: -161.970 Base-Backbone interact. energy: -0.002 local terms energy: -161.430423 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -51.039 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: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -580.899299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.899299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.391719 (E_RNA) where: Base-Base interactions energy: -425.620 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.000 local terms energy: -157.884378 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -572.287855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.287855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.898296 (E_RNA) where: Base-Base interactions energy: -423.088 where: short stacking energy: -159.611 Base-Backbone interact. energy: -0.003 local terms energy: -149.807755 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -569.910492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.910492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.310587 (E_RNA) where: Base-Base interactions energy: -421.309 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.239 local terms energy: -148.762857 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -555.282751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.282751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.655321 (E_RNA) where: Base-Base interactions energy: -408.988 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.192 local terms energy: -146.475964 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -49.447 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: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -524.500236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.500236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.138176 (E_RNA) where: Base-Base interactions energy: -391.496 where: short stacking energy: -147.086 Base-Backbone interact. energy: -0.001 local terms energy: -135.826987 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.186 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -599.167916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.167916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.363906 (E_RNA) where: Base-Base interactions energy: -435.292 where: short stacking energy: -164.774 Base-Backbone interact. energy: -0.005 local terms energy: -165.058433 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -615.039039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.039039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.164943 (E_RNA) where: Base-Base interactions energy: -439.901 where: short stacking energy: -170.965 Base-Backbone interact. energy: -0.015 local terms energy: -175.249436 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -602.913093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.913093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.987391 (E_RNA) where: Base-Base interactions energy: -440.272 where: short stacking energy: -169.846 Base-Backbone interact. energy: -0.001 local terms energy: -162.714749 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -581.558789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.558789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.791180 (E_RNA) where: Base-Base interactions energy: -432.452 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.002 local terms energy: -149.337100 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -576.773521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.773521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.347328 (E_RNA) where: Base-Base interactions energy: -422.202 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.003 local terms energy: -155.535658 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -573.357424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.357424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.710043 (E_RNA) where: Base-Base interactions energy: -426.972 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.006 local terms energy: -146.731414 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -574.678479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.678479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.949083 (E_RNA) where: Base-Base interactions energy: -424.946 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.045 local terms energy: -149.958430 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -556.886331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.886331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.276587 (E_RNA) where: Base-Base interactions energy: -413.483 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.001 local terms energy: -144.195141 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -561.463191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.463191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.678241 (E_RNA) where: Base-Base interactions energy: -424.756 where: short stacking energy: -163.113 Base-Backbone interact. energy: 0.481 local terms energy: -137.403257 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -525.556839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.556839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.419533 (E_RNA) where: Base-Base interactions energy: -387.059 where: short stacking energy: -147.760 Base-Backbone interact. energy: -0.012 local terms energy: -142.665740 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.318 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -600.132750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.132750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.501247 (E_RNA) where: Base-Base interactions energy: -434.119 where: short stacking energy: -170.075 Base-Backbone interact. energy: -0.180 local terms energy: -166.202311 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -603.101859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.101859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.238775 (E_RNA) where: Base-Base interactions energy: -448.465 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.001 local terms energy: -154.773624 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -597.379416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.379416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.639584 (E_RNA) where: Base-Base interactions energy: -427.006 where: short stacking energy: -157.161 Base-Backbone interact. energy: -0.002 local terms energy: -170.631893 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -50.088 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: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -582.373031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.373031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.142829 (E_RNA) where: Base-Base interactions energy: -424.833 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.002 local terms energy: -159.003942 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -588.270796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.270796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.938823 (E_RNA) where: Base-Base interactions energy: -429.215 where: short stacking energy: -168.351 Base-Backbone interact. energy: -0.023 local terms energy: -159.701196 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -576.378825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.378825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.676263 (E_RNA) where: Base-Base interactions energy: -429.683 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.042 local terms energy: -146.952029 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -51.071 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: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -568.076610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.076610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.891571 (E_RNA) where: Base-Base interactions energy: -414.257 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.003 local terms energy: -154.630820 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -575.135701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.135701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.599189 (E_RNA) where: Base-Base interactions energy: -420.877 where: short stacking energy: -160.104 Base-Backbone interact. energy: -0.000 local terms energy: -154.721756 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -51.659 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: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -551.544240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.544240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.729866 (E_RNA) where: Base-Base interactions energy: -396.642 where: short stacking energy: -148.726 Base-Backbone interact. energy: -0.264 local terms energy: -156.610591 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -536.835624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.835624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.399069 (E_RNA) where: Base-Base interactions energy: -397.487 where: short stacking energy: -151.008 Base-Backbone interact. energy: -0.003 local terms energy: -140.110107 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -605.271664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.271664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.352789 (E_RNA) where: Base-Base interactions energy: -439.182 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.002 local terms energy: -166.168085 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -48.893 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: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -604.901864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.901864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.266750 (E_RNA) where: Base-Base interactions energy: -437.592 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.122 local terms energy: -167.552127 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -53.268 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: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -583.363931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.363931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.601910 (E_RNA) where: Base-Base interactions energy: -432.042 where: short stacking energy: -164.739 Base-Backbone interact. energy: -0.002 local terms energy: -151.561237 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -597.150342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.150342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.329866 (E_RNA) where: Base-Base interactions energy: -428.671 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.620 local terms energy: -168.039196 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -579.364815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.364815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.657953 (E_RNA) where: Base-Base interactions energy: -431.714 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.001 local terms energy: -147.942805 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -50.791 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: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -583.482196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.482196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.805847 (E_RNA) where: Base-Base interactions energy: -427.780 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.000 local terms energy: -156.025467 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -49.105 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: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -573.566886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.566886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.634546 (E_RNA) where: Base-Base interactions energy: -426.309 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.002 local terms energy: -147.805173 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.068 (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: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -557.247298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.247298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.710876 (E_RNA) where: Base-Base interactions energy: -416.834 where: short stacking energy: -155.090 Base-Backbone interact. energy: -0.008 local terms energy: -140.869307 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -554.861249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.861249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.553311 (E_RNA) where: Base-Base interactions energy: -411.752 where: short stacking energy: -154.482 Base-Backbone interact. energy: -0.002 local terms energy: -145.873063 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -551.227492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.227492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.543519 (E_RNA) where: Base-Base interactions energy: -412.166 where: short stacking energy: -153.270 Base-Backbone interact. energy: -0.001 local terms energy: -139.376481 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -48.724 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: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -614.335854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.335854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.445234 (E_RNA) where: Base-Base interactions energy: -452.330 where: short stacking energy: -175.743 Base-Backbone interact. energy: -0.000 local terms energy: -162.114813 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -49.115 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: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -603.565610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.565610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.733385 (E_RNA) where: Base-Base interactions energy: -445.947 where: short stacking energy: -174.299 Base-Backbone interact. energy: -0.010 local terms energy: -159.200089 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -588.145228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.145228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.176062 (E_RNA) where: Base-Base interactions energy: -438.912 where: short stacking energy: -168.109 Base-Backbone interact. energy: -0.021 local terms energy: -151.902492 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.659 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -590.025343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.025343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.162072 (E_RNA) where: Base-Base interactions energy: -430.240 where: short stacking energy: -168.805 Base-Backbone interact. energy: -0.035 local terms energy: -159.887114 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -581.262580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.262580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.522674 (E_RNA) where: Base-Base interactions energy: -418.773 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.004 local terms energy: -162.745700 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -49.850 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: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -579.908099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.908099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.561038 (E_RNA) where: Base-Base interactions energy: -427.795 where: short stacking energy: -166.071 Base-Backbone interact. energy: -0.000 local terms energy: -152.765633 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -50.083 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: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -570.270345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.270345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.483644 (E_RNA) where: Base-Base interactions energy: -423.850 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.001 local terms energy: -146.633002 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -14.295 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -51.496 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: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -565.387182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.387182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.496315 (E_RNA) where: Base-Base interactions energy: -417.719 where: short stacking energy: -157.714 Base-Backbone interact. energy: -0.317 local terms energy: -147.460417 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -49.762 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: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -544.516234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.516234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.911173 (E_RNA) where: Base-Base interactions energy: -409.374 where: short stacking energy: -155.190 Base-Backbone interact. energy: 3.310 local terms energy: -138.846650 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -48.069 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: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -533.235553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.235553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.475441 (E_RNA) where: Base-Base interactions energy: -407.364 where: short stacking energy: -151.759 Base-Backbone interact. energy: -0.034 local terms energy: -126.077489 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -48.416 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: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -598.713713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.713713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.955820 (E_RNA) where: Base-Base interactions energy: -435.702 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.002 local terms energy: -163.885514 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.242 (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: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -601.725827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.725827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.795510 (E_RNA) where: Base-Base interactions energy: -442.443 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.001 local terms energy: -159.455545 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -590.667284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.667284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.953498 (E_RNA) where: Base-Base interactions energy: -432.466 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.001 local terms energy: -158.742245 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -587.182503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.182503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.282489 (E_RNA) where: Base-Base interactions energy: -435.031 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.015 local terms energy: -152.236524 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -49.611 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: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -581.905661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.905661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.044692 (E_RNA) where: Base-Base interactions energy: -426.014 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.001 local terms energy: -156.030139 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -586.423465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.423465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.729872 (E_RNA) where: Base-Base interactions energy: -432.877 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.002 local terms energy: -153.851234 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -49.362 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: 490 Temperature: 1.200000 Total energy: -568.696986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.696986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.033727 (E_RNA) where: Base-Base interactions energy: -414.295 where: short stacking energy: -156.479 Base-Backbone interact. energy: -0.168 local terms energy: -154.571000 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -47.295 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: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -563.634043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.634043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.858637 (E_RNA) where: Base-Base interactions energy: -422.087 where: short stacking energy: -163.300 Base-Backbone interact. energy: -0.005 local terms energy: -141.766069 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -50.096 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: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -545.470770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.470770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.114619 (E_RNA) where: Base-Base interactions energy: -400.697 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.001 local terms energy: -145.416002 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -544.226987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.226987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.832568 (E_RNA) where: Base-Base interactions energy: -406.223 where: short stacking energy: -156.176 Base-Backbone interact. energy: 1.127 local terms energy: -139.786927 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -607.827724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.827724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.235342 (E_RNA) where: Base-Base interactions energy: -445.567 where: short stacking energy: -178.499 Base-Backbone interact. energy: -0.297 local terms energy: -162.371173 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -593.444577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.444577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.690711 (E_RNA) where: Base-Base interactions energy: -440.383 where: short stacking energy: -170.151 Base-Backbone interact. energy: -0.241 local terms energy: -153.176999 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -599.280356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.280356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.652573 (E_RNA) where: Base-Base interactions energy: -447.206 where: short stacking energy: -174.069 Base-Backbone interact. energy: -0.001 local terms energy: -152.446219 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -587.457901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.457901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.583832 (E_RNA) where: Base-Base interactions energy: -433.632 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.001 local terms energy: -153.951561 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -48.801 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: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -572.340779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.340779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.545532 (E_RNA) where: Base-Base interactions energy: -428.002 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.002 local terms energy: -144.542117 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -47.686 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: 491 Temperature: 1.150000 Total energy: -580.559025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.559025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.940191 (E_RNA) where: Base-Base interactions energy: -431.959 where: short stacking energy: -169.040 Base-Backbone interact. energy: -0.000 local terms energy: -148.980897 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -570.404928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.404928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.519185 (E_RNA) where: Base-Base interactions energy: -414.327 where: short stacking energy: -156.893 Base-Backbone interact. energy: -0.000 local terms energy: -156.191343 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -561.438084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.438084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.891295 (E_RNA) where: Base-Base interactions energy: -415.128 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.004 local terms energy: -146.758917 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -48.094 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: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -569.549408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.549408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.142030 (E_RNA) where: Base-Base interactions energy: -415.873 where: short stacking energy: -160.888 Base-Backbone interact. energy: -0.289 local terms energy: -153.979565 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -48.612 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: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -529.321254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.321254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.104111 (E_RNA) where: Base-Base interactions energy: -391.073 where: short stacking energy: -146.374 Base-Backbone interact. energy: -0.080 local terms energy: -140.042421 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -606.849702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.849702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.971394 (E_RNA) where: Base-Base interactions energy: -445.239 where: short stacking energy: -169.915 Base-Backbone interact. energy: -0.015 local terms energy: -161.716943 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -50.003 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: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -598.297190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.297190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.653914 (E_RNA) where: Base-Base interactions energy: -431.898 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.005 local terms energy: -166.751060 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -51.817 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: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -593.560588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.560588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.959605 (E_RNA) where: Base-Base interactions energy: -430.166 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.293 local terms energy: -163.500418 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -600.738013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.738013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.867515 (E_RNA) where: Base-Base interactions energy: -439.459 where: short stacking energy: -171.001 Base-Backbone interact. energy: -0.042 local terms energy: -161.365874 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -592.937826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.937826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.625345 (E_RNA) where: Base-Base interactions energy: -432.626 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.041 local terms energy: -160.958730 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -581.784350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.784350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.164167 (E_RNA) where: Base-Base interactions energy: -423.696 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.306 local terms energy: -158.162260 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -50.494 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: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -569.746972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.746972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.184880 (E_RNA) where: Base-Base interactions energy: -424.907 where: short stacking energy: -162.756 Base-Backbone interact. energy: -0.160 local terms energy: -145.118461 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -49.456 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: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -562.216993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.216993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.294068 (E_RNA) where: Base-Base interactions energy: -417.951 where: short stacking energy: -159.724 Base-Backbone interact. energy: -0.122 local terms energy: -144.220707 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -543.350940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.350940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.416322 (E_RNA) where: Base-Base interactions energy: -397.411 where: short stacking energy: -154.180 Base-Backbone interact. energy: -0.001 local terms energy: -147.003530 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -547.129436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.129436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.338052 (E_RNA) where: Base-Base interactions energy: -409.859 where: short stacking energy: -152.589 Base-Backbone interact. energy: -0.004 local terms energy: -137.475387 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -46.625 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: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -609.291408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.291408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.473998 (E_RNA) where: Base-Base interactions energy: -445.620 where: short stacking energy: -169.793 Base-Backbone interact. energy: -0.002 local terms energy: -163.851158 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -50.292 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: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -610.603916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.603916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.799722 (E_RNA) where: Base-Base interactions energy: -445.830 where: short stacking energy: -172.131 Base-Backbone interact. energy: -0.000 local terms energy: -164.969778 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -602.350862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.350862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.548770 (E_RNA) where: Base-Base interactions energy: -440.264 where: short stacking energy: -169.215 Base-Backbone interact. energy: -0.004 local terms energy: -162.309184 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -586.037577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.037577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.377439 (E_RNA) where: Base-Base interactions energy: -425.643 where: short stacking energy: -162.454 Base-Backbone interact. energy: -0.001 local terms energy: -160.733402 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -578.862460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.862460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.204736 (E_RNA) where: Base-Base interactions energy: -426.317 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.000 local terms energy: -152.886901 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -49.474 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: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -568.502579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.502579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.993004 (E_RNA) where: Base-Base interactions energy: -419.993 where: short stacking energy: -162.648 Base-Backbone interact. energy: 0.524 local terms energy: -149.523495 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -49.929 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: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -573.093412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.093412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.122302 (E_RNA) where: Base-Base interactions energy: -421.576 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.019 local terms energy: -152.637985 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -566.465967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.465967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.581961 (E_RNA) where: Base-Base interactions energy: -422.381 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.218 local terms energy: -143.983020 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -50.160 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: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -558.619225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.619225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.900458 (E_RNA) where: Base-Base interactions energy: -416.941 where: short stacking energy: -160.106 Base-Backbone interact. energy: -0.001 local terms energy: -141.958923 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -47.992 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: 493 Temperature: 1.350000 Total energy: -541.430358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.430358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.956815 (E_RNA) where: Base-Base interactions energy: -400.919 where: short stacking energy: -151.166 Base-Backbone interact. energy: -0.159 local terms energy: -140.878353 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -45.805 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: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -609.850089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.850089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.897211 (E_RNA) where: Base-Base interactions energy: -436.314 where: short stacking energy: -168.858 Base-Backbone interact. energy: -0.001 local terms energy: -173.582634 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -50.515 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: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -598.646568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.646568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.838199 (E_RNA) where: Base-Base interactions energy: -439.034 where: short stacking energy: -169.354 Base-Backbone interact. energy: -0.213 local terms energy: -160.733858 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -604.096669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.096669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.260361 (E_RNA) where: Base-Base interactions energy: -432.394 where: short stacking energy: -172.679 Base-Backbone interact. energy: -0.002 local terms energy: -171.863943 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -49.411 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: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -587.161979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.161979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.609889 (E_RNA) where: Base-Base interactions energy: -428.062 where: short stacking energy: -170.181 Base-Backbone interact. energy: -0.002 local terms energy: -159.546226 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -51.228 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: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -572.582664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.582664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.824306 (E_RNA) where: Base-Base interactions energy: -421.753 where: short stacking energy: -165.793 Base-Backbone interact. energy: 0.476 local terms energy: -151.547835 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -46.080 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: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -578.221492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.221492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.538704 (E_RNA) where: Base-Base interactions energy: -421.748 where: short stacking energy: -169.231 Base-Backbone interact. energy: -0.007 local terms energy: -156.784093 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -49.598 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: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -558.476110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.476110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.767640 (E_RNA) where: Base-Base interactions energy: -419.266 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.005 local terms energy: -139.496106 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -47.605 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: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -563.848810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.848810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.305167 (E_RNA) where: Base-Base interactions energy: -410.225 where: short stacking energy: -158.249 Base-Backbone interact. energy: -0.042 local terms energy: -154.038534 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -545.599593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.599593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.277990 (E_RNA) where: Base-Base interactions energy: -415.418 where: short stacking energy: -158.460 Base-Backbone interact. energy: -0.123 local terms energy: -130.737790 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -11.173 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -542.846095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.846095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.012825 (E_RNA) where: Base-Base interactions energy: -411.021 where: short stacking energy: -150.322 Base-Backbone interact. energy: -0.001 local terms energy: -134.242105 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.251 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -607.690582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.690582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.936896 (E_RNA) where: Base-Base interactions energy: -443.993 where: short stacking energy: -171.302 Base-Backbone interact. energy: -0.002 local terms energy: -163.941809 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -52.689 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: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -609.276007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.276007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.415084 (E_RNA) where: Base-Base interactions energy: -445.059 where: short stacking energy: -171.751 Base-Backbone interact. energy: -0.001 local terms energy: -164.355571 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -599.725567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.725567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.799098 (E_RNA) where: Base-Base interactions energy: -433.520 where: short stacking energy: -162.694 Base-Backbone interact. energy: -0.575 local terms energy: -165.912429 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -590.273387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.273387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.545692 (E_RNA) where: Base-Base interactions energy: -434.141 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.011 local terms energy: -156.393875 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -582.713389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.713389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.806772 (E_RNA) where: Base-Base interactions energy: -430.127 where: short stacking energy: -162.443 Base-Backbone interact. energy: -0.000 local terms energy: -152.679853 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -570.874005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.874005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.207035 (E_RNA) where: Base-Base interactions energy: -419.119 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.002 local terms energy: -152.086401 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -48.935 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: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -577.920679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.920679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.055809 (E_RNA) where: Base-Base interactions energy: -427.303 where: short stacking energy: -168.393 Base-Backbone interact. energy: -0.001 local terms energy: -150.875900 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -566.045064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.045064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.397287 (E_RNA) where: Base-Base interactions energy: -423.286 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.016 local terms energy: -143.094474 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -565.693170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.693170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.959952 (E_RNA) where: Base-Base interactions energy: -421.326 where: short stacking energy: -162.534 Base-Backbone interact. energy: -0.001 local terms energy: -144.633071 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -542.573742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.573742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.699230 (E_RNA) where: Base-Base interactions energy: -406.175 where: short stacking energy: -154.254 Base-Backbone interact. energy: -0.005 local terms energy: -136.519850 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -48.346 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: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -607.034240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.034240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.337692 (E_RNA) where: Base-Base interactions energy: -440.614 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.001 local terms energy: -166.722970 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -52.994 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -601.043896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.043896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.568125 (E_RNA) where: Base-Base interactions energy: -440.198 where: short stacking energy: -172.085 Base-Backbone interact. energy: -0.002 local terms energy: -161.368266 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -600.498259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.498259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.540047 (E_RNA) where: Base-Base interactions energy: -438.385 where: short stacking energy: -165.364 Base-Backbone interact. energy: -0.041 local terms energy: -162.114216 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -49.903 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: 4, replica: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -588.193778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.193778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.555517 (E_RNA) where: Base-Base interactions energy: -424.681 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.174 local terms energy: -163.700846 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -49.490 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: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -585.190516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.190516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.630711 (E_RNA) where: Base-Base interactions energy: -431.888 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.000 local terms energy: -153.742304 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -568.587421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.587421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.736244 (E_RNA) where: Base-Base interactions energy: -421.539 where: short stacking energy: -162.943 Base-Backbone interact. energy: -0.621 local terms energy: -146.576496 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -47.406 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: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -570.313383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.313383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.918816 (E_RNA) where: Base-Base interactions energy: -411.234 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.008 local terms energy: -159.676817 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -50.850 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: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -563.272441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.272441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.725330 (E_RNA) where: Base-Base interactions energy: -410.318 where: short stacking energy: -155.391 Base-Backbone interact. energy: -0.000 local terms energy: -153.407342 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -556.359599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.359599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.743244 (E_RNA) where: Base-Base interactions energy: -419.319 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.003 local terms energy: -137.428540 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -552.353715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.353715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.573872 (E_RNA) where: Base-Base interactions energy: -403.338 where: short stacking energy: -151.540 Base-Backbone interact. energy: -0.001 local terms energy: -150.121895 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -605.191207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.191207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.369615 (E_RNA) where: Base-Base interactions energy: -444.728 where: short stacking energy: -175.235 Base-Backbone interact. energy: -0.000 local terms energy: -160.641123 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -49.663 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: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -604.991330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.991330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.195915 (E_RNA) where: Base-Base interactions energy: -443.762 where: short stacking energy: -174.898 Base-Backbone interact. energy: -0.001 local terms energy: -161.433529 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -51.737 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: 10 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -609.325264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.325264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.482919 (E_RNA) where: Base-Base interactions energy: -443.235 where: short stacking energy: -172.673 Base-Backbone interact. energy: -0.000 local terms energy: -166.484438 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -603.233623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.233623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.393692 (E_RNA) where: Base-Base interactions energy: -440.691 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.000 local terms energy: -162.702253 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -49.152 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: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -590.050043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.050043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.211723 (E_RNA) where: Base-Base interactions energy: -439.734 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.001 local terms energy: -150.476592 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -49.661 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: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -573.777385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.777385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.087605 (E_RNA) where: Base-Base interactions energy: -432.917 where: short stacking energy: -169.677 Base-Backbone interact. energy: -0.018 local terms energy: -141.152641 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -49.826 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: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -556.009941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.009941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.097801 (E_RNA) where: Base-Base interactions energy: -412.185 where: short stacking energy: -157.172 Base-Backbone interact. energy: -0.002 local terms energy: -143.910597 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -561.089826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.089826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.735479 (E_RNA) where: Base-Base interactions energy: -416.952 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.005 local terms energy: -144.778886 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -560.970499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.970499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.227162 (E_RNA) where: Base-Base interactions energy: -414.209 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.001 local terms energy: -147.017230 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -48.481 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: 497 Temperature: 1.350000 Total energy: -553.286349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.286349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.602352 (E_RNA) where: Base-Base interactions energy: -405.030 where: short stacking energy: -162.947 Base-Backbone interact. energy: -0.002 local terms energy: -148.570439 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -47.663 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: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -607.946631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.946631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.068015 (E_RNA) where: Base-Base interactions energy: -436.413 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.014 local terms energy: -171.641474 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -52.589 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: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -614.865613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.865613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.927398 (E_RNA) where: Base-Base interactions energy: -444.374 where: short stacking energy: -168.265 Base-Backbone interact. energy: -0.001 local terms energy: -170.585246 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -604.590155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.590155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.795262 (E_RNA) where: Base-Base interactions energy: -439.186 where: short stacking energy: -168.284 Base-Backbone interact. energy: -0.000 local terms energy: -166.638893 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -594.115211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.115211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.675294 (E_RNA) where: Base-Base interactions energy: -431.361 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.001 local terms energy: -163.313093 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -592.692128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.692128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.937544 (E_RNA) where: Base-Base interactions energy: -433.028 where: short stacking energy: -168.576 Base-Backbone interact. energy: -0.164 local terms energy: -159.745019 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -52.589 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: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -576.269797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.269797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.652343 (E_RNA) where: Base-Base interactions energy: -423.714 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.258 local terms energy: -152.680685 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -48.405 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: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -566.669293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.669293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.911026 (E_RNA) where: Base-Base interactions energy: -409.781 where: short stacking energy: -157.725 Base-Backbone interact. energy: -0.003 local terms energy: -157.127569 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -560.910846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.910846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.187429 (E_RNA) where: Base-Base interactions energy: -415.894 where: short stacking energy: -159.109 Base-Backbone interact. energy: -0.000 local terms energy: -145.293185 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -46.486 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: 498 Temperature: 1.300000 Total energy: -560.782623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.782623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.196939 (E_RNA) where: Base-Base interactions energy: -412.058 where: short stacking energy: -161.266 Base-Backbone interact. energy: -0.001 local terms energy: -149.138038 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -50.349 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: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -532.822300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.822300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.159072 (E_RNA) where: Base-Base interactions energy: -396.601 where: short stacking energy: -152.986 Base-Backbone interact. energy: -0.044 local terms energy: -136.513365 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -46.944 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: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -612.411339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.411339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.768245 (E_RNA) where: Base-Base interactions energy: -446.574 where: short stacking energy: -172.887 Base-Backbone interact. energy: -0.003 local terms energy: -166.191283 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -598.837027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.837027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.082290 (E_RNA) where: Base-Base interactions energy: -442.000 where: short stacking energy: -169.504 Base-Backbone interact. energy: -0.001 local terms energy: -157.788512 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -608.390993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.390993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.419379 (E_RNA) where: Base-Base interactions energy: -439.726 where: short stacking energy: -169.857 Base-Backbone interact. energy: -0.239 local terms energy: -168.652293 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -587.693981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.693981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.081326 (E_RNA) where: Base-Base interactions energy: -439.283 where: short stacking energy: -174.094 Base-Backbone interact. energy: -0.005 local terms energy: -148.793000 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -586.065540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.065540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.365275 (E_RNA) where: Base-Base interactions energy: -431.580 where: short stacking energy: -171.749 Base-Backbone interact. energy: -0.063 local terms energy: -154.722193 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -49.330 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: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -578.166871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.166871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.546691 (E_RNA) where: Base-Base interactions energy: -433.466 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.001 local terms energy: -145.465113 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -567.934115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.934115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.120429 (E_RNA) where: Base-Base interactions energy: -420.300 where: short stacking energy: -157.951 Base-Backbone interact. energy: -0.001 local terms energy: -147.820176 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -581.334110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.334110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.781977 (E_RNA) where: Base-Base interactions energy: -429.688 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.001 local terms energy: -152.093263 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -560.884664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.884664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.432290 (E_RNA) where: Base-Base interactions energy: -416.472 where: short stacking energy: -158.368 Base-Backbone interact. energy: -0.280 local terms energy: -144.680928 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -533.555998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.555998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.157761 (E_RNA) where: Base-Base interactions energy: -401.768 where: short stacking energy: -152.837 Base-Backbone interact. energy: 0.530 local terms energy: -132.919390 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -607.736760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.736760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.846638 (E_RNA) where: Base-Base interactions energy: -448.350 where: short stacking energy: -173.252 Base-Backbone interact. energy: -0.001 local terms energy: -159.495103 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -592.521666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.521666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.933111 (E_RNA) where: Base-Base interactions energy: -435.833 where: short stacking energy: -165.108 Base-Backbone interact. energy: -0.001 local terms energy: -157.366751 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -601.220007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.220007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.391380 (E_RNA) where: Base-Base interactions energy: -433.761 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.011 local terms energy: -167.618922 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -594.116936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.116936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.180537 (E_RNA) where: Base-Base interactions energy: -439.057 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.010 local terms energy: -155.113931 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -583.100578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.100578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.255791 (E_RNA) where: Base-Base interactions energy: -435.989 where: short stacking energy: -171.162 Base-Backbone interact. energy: -0.001 local terms energy: -148.498865 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -575.086693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.086693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.749152 (E_RNA) where: Base-Base interactions energy: -426.450 where: short stacking energy: -169.883 Base-Backbone interact. energy: -0.159 local terms energy: -149.140442 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -48.926 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: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -569.985501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.985501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.776334 (E_RNA) where: Base-Base interactions energy: -412.018 where: short stacking energy: -166.222 Base-Backbone interact. energy: -0.001 local terms energy: -158.757724 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -557.095431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.095431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.504991 (E_RNA) where: Base-Base interactions energy: -411.876 where: short stacking energy: -156.046 Base-Backbone interact. energy: -0.005 local terms energy: -145.624618 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -48.229 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: 500 Temperature: 1.300000 Total energy: -558.918472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.918472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.417420 (E_RNA) where: Base-Base interactions energy: -406.641 where: short stacking energy: -157.080 Base-Backbone interact. energy: -0.023 local terms energy: -152.753494 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -49.999 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: 10, replica: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -539.958652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.958652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.762119 (E_RNA) where: Base-Base interactions energy: -402.010 where: short stacking energy: -152.321 Base-Backbone interact. energy: -0.005 local terms energy: -138.746835 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -46.666 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: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -607.476802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.476802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.568227 (E_RNA) where: Base-Base interactions energy: -439.524 where: short stacking energy: -170.539 Base-Backbone interact. energy: -0.003 local terms energy: -168.041505 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -609.351597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.351597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.713793 (E_RNA) where: Base-Base interactions energy: -445.049 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.041 local terms energy: -164.624084 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -591.448420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.448420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.648508 (E_RNA) where: Base-Base interactions energy: -435.867 where: short stacking energy: -168.796 Base-Backbone interact. energy: -0.534 local terms energy: -155.246838 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -49.094 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: 5 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -598.128222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.128222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.508633 (E_RNA) where: Base-Base interactions energy: -443.548 where: short stacking energy: -170.772 Base-Backbone interact. energy: -0.001 local terms energy: -154.959822 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -48.757 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: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -586.391447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.391447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.629927 (E_RNA) where: Base-Base interactions energy: -432.265 where: short stacking energy: -166.315 Base-Backbone interact. energy: -0.001 local terms energy: -154.622865 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -578.838932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.838932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.228836 (E_RNA) where: Base-Base interactions energy: -423.926 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.006 local terms energy: -155.296443 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -51.970 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: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -574.388574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.388574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.650330 (E_RNA) where: Base-Base interactions energy: -416.575 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.000 local terms energy: -158.075012 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -49.426 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: 8, replica: 7 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -571.537729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.537729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.123076 (E_RNA) where: Base-Base interactions energy: -424.067 where: short stacking energy: -162.786 Base-Backbone interact. energy: -0.156 local terms energy: -147.899331 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -50.304 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: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -556.806803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.806803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.262418 (E_RNA) where: Base-Base interactions energy: -412.113 where: short stacking energy: -160.372 Base-Backbone interact. energy: -0.187 local terms energy: -144.962407 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -531.983395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.983395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.602134 (E_RNA) where: Base-Base interactions energy: -404.977 where: short stacking energy: -157.419 Base-Backbone interact. energy: -0.179 local terms energy: -127.446240 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 13864383 moves confirmed later: 14065172 all moves confirmed: 27929555 percent of confirmed moves: 3.491194 current total energy: -590.763516 recalc. total energy: -590.763516 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 13921907 moves confirmed later: 14125526 all moves confirmed: 28047433 percent of confirmed moves: 3.505929 current total energy: -560.867462 recalc. total energy: -560.867462 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 13978120 moves confirmed later: 14173052 all moves confirmed: 28151172 percent of confirmed moves: 3.518896 current total energy: -551.264701 recalc. total energy: -551.264701 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 13861547 moves confirmed later: 14063902 all moves confirmed: 27925449 percent of confirmed moves: 3.490681 current total energy: -525.370356 recalc. total energy: -525.370356 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14190363 moves confirmed later: 14397760 all moves confirmed: 28588123 percent of confirmed moves: 3.573515 current total energy: -544.562174 recalc. total energy: -544.562174 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 15196596 moves confirmed later: 15420002 all moves confirmed: 30616598 percent of confirmed moves: 3.827075 current total energy: -519.608071 recalc. total energy: -519.608071 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14382958 moves confirmed later: 14584012 all moves confirmed: 28966970 percent of confirmed moves: 3.620871 current total energy: -516.968111 recalc. total energy: -516.968111 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 13826928 moves confirmed later: 14024812 all moves confirmed: 27851740 percent of confirmed moves: 3.481467 current total energy: -499.343862 recalc. total energy: -499.343862 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 14830514 moves confirmed later: 15042122 all moves confirmed: 29872636 percent of confirmed moves: 3.734079 current total energy: -474.243003 recalc. total energy: -474.243003 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 14624694 moves confirmed later: 14837829 all moves confirmed: 29462523 percent of confirmed moves: 3.682815 current total energy: -521.500159 recalc. total energy: -521.500159 out arg RESULTS//1/H126-2d98a705_01 Time of doing 8000000 iterations: 4255.365 seconds