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/H101-50818ec4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H101-50818ec4/inputs/seq.fa: 2 curr_seq: _UGUGUGUGUAUGCAUGUGUAU_ curr_seq: _AUACACAUGCAUACACACACA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGUGUGUGUAUGCAUGUGUAU chainId: B, chainSeq: AUACACAUGCAUACACACACA 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/H101-50818ec4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H101-50818ec4/inputs/seq.fa: 2 curr_seq: _UGUGUGUGUAUGCAUGUGUAU_ curr_seq: _AUACACAUGCAUACACACACA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGUGUGUGUAUGCAUGUGUAU chainId: B, chainSeq: AUACACAUGCAUACACACACA 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/H101-50818ec4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H101-50818ec4/inputs/seq.fa: 2 curr_seq: _UGUGUGUGUAUGCAUGUGUAU_ curr_seq: _AUACACAUGCAUACACACACA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGUGUGUGUAUGCAUGUGUAU chainId: B, chainSeq: AUACACAUGCAUACACACACA 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/H101-50818ec4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H101-50818ec4/inputs/seq.fa: 2 curr_seq: _UGUGUGUGUAUGCAUGUGUAU_ curr_seq: _AUACACAUGCAUACACACACA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGUGUGUGUAUGCAUGUGUAU chainId: B, chainSeq: AUACACAUGCAUACACACACA 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/H101-50818ec4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H101-50818ec4/inputs/seq.fa: 2 curr_seq: _UGUGUGUGUAUGCAUGUGUAU_ curr_seq: _AUACACAUGCAUACACACACA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGUGUGUGUAUGCAUGUGUAU chainId: B, chainSeq: AUACACAUGCAUACACACACA 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/H101-50818ec4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H101-50818ec4/inputs/seq.fa: 2 curr_seq: _UGUGUGUGUAUGCAUGUGUAU_ curr_seq: _AUACACAUGCAUACACACACA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGUGUGUGUAUGCAUGUGUAU chainId: B, chainSeq: AUACACAUGCAUACACACACA 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/H101-50818ec4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H101-50818ec4/inputs/seq.fa: 2 curr_seq: _UGUGUGUGUAUGCAUGUGUAU_ curr_seq: _AUACACAUGCAUACACACACA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGUGUGUGUAUGCAUGUGUAU chainId: B, chainSeq: AUACACAUGCAUACACACACA 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/H101-50818ec4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H101-50818ec4/inputs/seq.fa: 2 curr_seq: _UGUGUGUGUAUGCAUGUGUAU_ curr_seq: _AUACACAUGCAUACACACACA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGUGUGUGUAUGCAUGUGUAU chainId: B, chainSeq: AUACACAUGCAUACACACACA 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/H101-50818ec4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H101-50818ec4/inputs/seq.fa: 2 curr_seq: _UGUGUGUGUAUGCAUGUGUAU_ curr_seq: _AUACACAUGCAUACACACACA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGUGUGUGUAUGCAUGUGUAU chainId: B, chainSeq: AUACACAUGCAUACACACACA 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/H101-50818ec4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H101-50818ec4/inputs/seq.fa: 2 curr_seq: _UGUGUGUGUAUGCAUGUGUAU_ curr_seq: _AUACACAUGCAUACACACACA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGUGUGUGUAUGCAUGUGUAU chainId: B, chainSeq: AUACACAUGCAUACACACACA 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: 656.785547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.785547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.547736 (E_RNA) where: Base-Base interactions energy: -1.413 where: short stacking energy: -1.413 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 656.785547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.785547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.547736 (E_RNA) where: Base-Base interactions energy: -1.413 where: short stacking energy: -1.413 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.135 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 656.785547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.785547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.547736 (E_RNA) where: Base-Base interactions energy: -1.413 where: short stacking energy: -1.413 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 656.785547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.785547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.547736 (E_RNA) where: Base-Base interactions energy: -1.413 where: short stacking energy: -1.413 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.135 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 656.785547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.785547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.547736 (E_RNA) where: Base-Base interactions energy: -1.413 where: short stacking energy: -1.413 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.135 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 656.785547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.785547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.547736 (E_RNA) where: Base-Base interactions energy: -1.413 where: short stacking energy: -1.413 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.135 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 656.785547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.785547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.547736 (E_RNA) where: Base-Base interactions energy: -1.413 where: short stacking energy: -1.413 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 656.785547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.785547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.547736 (E_RNA) where: Base-Base interactions energy: -1.413 where: short stacking energy: -1.413 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 656.785547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.785547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.547736 (E_RNA) where: Base-Base interactions energy: -1.413 where: short stacking energy: -1.413 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.135 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 656.785547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 656.785547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.547736 (E_RNA) where: Base-Base interactions energy: -1.413 where: short stacking energy: -1.413 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -306.035391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.035391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.928373 (E_RNA) where: Base-Base interactions energy: -212.650 where: short stacking energy: -88.073 Base-Backbone interact. energy: 0.146 local terms energy: -109.639836 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -18.767 Dist. restrs. and SS energy: 15.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -357.642424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.642424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.530697 (E_RNA) where: Base-Base interactions energy: -254.230 where: short stacking energy: -95.605 Base-Backbone interact. energy: -0.145 local terms energy: -120.155325 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: 16.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -365.437547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.437547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.702651 (E_RNA) where: Base-Base interactions energy: -260.960 where: short stacking energy: -103.047 Base-Backbone interact. energy: 1.247 local terms energy: -125.074479 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 19.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -367.137662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.137662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.430909 (E_RNA) where: Base-Base interactions energy: -250.544 where: short stacking energy: -88.992 Base-Backbone interact. energy: -1.061 local terms energy: -127.172197 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -24.845 Dist. restrs. and SS energy: 11.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -283.843433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.843433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.532197 (E_RNA) where: Base-Base interactions energy: -191.323 where: short stacking energy: -56.863 Base-Backbone interact. energy: -0.528 local terms energy: -108.681333 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -17.119 Dist. restrs. and SS energy: 16.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -325.623079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.623079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.702173 (E_RNA) where: Base-Base interactions energy: -227.759 where: short stacking energy: -82.002 Base-Backbone interact. energy: -0.790 local terms energy: -121.992930 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: 18.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.840 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -299.643130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.643130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.578050 (E_RNA) where: Base-Base interactions energy: -210.363 where: short stacking energy: -72.779 Base-Backbone interact. energy: -0.527 local terms energy: -105.688865 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -13.323 Dist. restrs. and SS energy: 16.935 (S_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: 2 Temperature: 1.250000 Total energy: -267.164851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.164851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.388990 (E_RNA) where: Base-Base interactions energy: -199.710 where: short stacking energy: -74.711 Base-Backbone interact. energy: -0.726 local terms energy: -95.451967 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -12.183 Dist. restrs. and SS energy: 28.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -367.546389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.546389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.233880 (E_RNA) where: Base-Base interactions energy: -251.387 where: short stacking energy: -101.230 Base-Backbone interact. energy: 0.546 local terms energy: -132.392713 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 15.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -248.898772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.898772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.836129 (E_RNA) where: Base-Base interactions energy: -181.122 where: short stacking energy: -75.785 Base-Backbone interact. energy: -0.974 local terms energy: -87.740280 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -16.047 Dist. restrs. and SS energy: 20.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -348.807116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.807116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.845965 (E_RNA) where: Base-Base interactions energy: -236.415 where: short stacking energy: -92.349 Base-Backbone interact. energy: -0.964 local terms energy: -123.980273 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: 12.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -394.266092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.266092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.430157 (E_RNA) where: Base-Base interactions energy: -290.161 where: short stacking energy: -97.413 Base-Backbone interact. energy: -0.024 local terms energy: -116.245326 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -22.874 Dist. restrs. and SS energy: 12.164 (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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -397.870445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.870445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.215246 (E_RNA) where: Base-Base interactions energy: -289.602 where: short stacking energy: -111.366 Base-Backbone interact. energy: 2.704 local terms energy: -121.317280 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 10.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -398.726444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.726444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.184812 (E_RNA) where: Base-Base interactions energy: -284.503 where: short stacking energy: -98.863 Base-Backbone interact. energy: 1.411 local terms energy: -127.587583 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 10.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -384.285790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.285790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.561191 (E_RNA) where: Base-Base interactions energy: -279.785 where: short stacking energy: -98.792 Base-Backbone interact. energy: -0.134 local terms energy: -116.482047 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -27.173 Dist. restrs. and SS energy: 11.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -344.324967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.324967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.134880 (E_RNA) where: Base-Base interactions energy: -255.281 where: short stacking energy: -93.195 Base-Backbone interact. energy: -0.163 local terms energy: -102.690801 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -23.325 Dist. restrs. and SS energy: 13.810 (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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -298.586565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.586565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.421033 (E_RNA) where: Base-Base interactions energy: -220.517 where: short stacking energy: -72.961 Base-Backbone interact. energy: -0.967 local terms energy: -91.143345 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -20.553 Dist. restrs. and SS energy: 12.834 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -398.080024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.080024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.572788 (E_RNA) where: Base-Base interactions energy: -289.223 where: short stacking energy: -107.631 Base-Backbone interact. energy: -0.001 local terms energy: -121.348268 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: 12.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -302.387587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.387587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.228629 (E_RNA) where: Base-Base interactions energy: -232.951 where: short stacking energy: -99.147 Base-Backbone interact. energy: -0.970 local terms energy: -89.306790 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -11.602 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 20.841 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -328.260932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.260932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.572068 (E_RNA) where: Base-Base interactions energy: -253.982 where: short stacking energy: -93.650 Base-Backbone interact. energy: 1.223 local terms energy: -90.813181 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -22.337 Dist. restrs. and SS energy: 15.311 (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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -395.855797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.855797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.363690 (E_RNA) where: Base-Base interactions energy: -290.184 where: short stacking energy: -94.945 Base-Backbone interact. energy: -0.056 local terms energy: -121.595410 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -20.014 Dist. restrs. and SS energy: 15.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -413.859460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.859460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.038734 (E_RNA) where: Base-Base interactions energy: -287.447 where: short stacking energy: -101.344 Base-Backbone interact. energy: -0.126 local terms energy: -134.464972 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -32.233 Dist. restrs. and SS energy: 8.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -417.459942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.459942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.843807 (E_RNA) where: Base-Base interactions energy: -302.512 where: short stacking energy: -116.589 Base-Backbone interact. energy: -0.809 local terms energy: -122.523444 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 8.384 (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: 4 Temperature: 1.050000 Total energy: -397.844387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.844387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.139849 (E_RNA) where: Base-Base interactions energy: -288.847 where: short stacking energy: -95.771 Base-Backbone interact. energy: -1.307 local terms energy: -115.985635 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -27.235 Dist. restrs. and SS energy: 8.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -436.919983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.919983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.211682 (E_RNA) where: Base-Base interactions energy: -330.149 where: short stacking energy: -128.958 Base-Backbone interact. energy: -0.066 local terms energy: -118.996953 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 12.292 (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: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -382.856013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.856013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.875495 (E_RNA) where: Base-Base interactions energy: -279.307 where: short stacking energy: -104.720 Base-Backbone interact. energy: -0.042 local terms energy: -111.526764 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -28.600 Dist. restrs. and SS energy: 8.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -409.622002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.622002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.764861 (E_RNA) where: Base-Base interactions energy: -297.988 where: short stacking energy: -120.763 Base-Backbone interact. energy: -0.253 local terms energy: -125.523909 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: 14.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -273.833258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.833258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.344054 (E_RNA) where: Base-Base interactions energy: -191.610 where: short stacking energy: -70.574 Base-Backbone interact. energy: -0.216 local terms energy: -98.518947 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -16.250 Dist. restrs. and SS energy: 16.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -351.060713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.060713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.737925 (E_RNA) where: Base-Base interactions energy: -263.296 where: short stacking energy: -94.987 Base-Backbone interact. energy: -0.185 local terms energy: -93.256061 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -6.373 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -285.976509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.976509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.929049 (E_RNA) where: Base-Base interactions energy: -212.813 where: short stacking energy: -75.708 Base-Backbone interact. energy: -1.887 local terms energy: -90.228368 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -14.715 Dist. restrs. and SS energy: 18.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -453.979450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.979450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.073333 (E_RNA) where: Base-Base interactions energy: -335.984 where: short stacking energy: -130.526 Base-Backbone interact. energy: -0.853 local terms energy: -130.236789 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -25.839 Dist. restrs. and SS energy: 13.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -429.298829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.298829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.085986 (E_RNA) where: Base-Base interactions energy: -311.104 where: short stacking energy: -110.875 Base-Backbone interact. energy: -0.104 local terms energy: -128.877842 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 10.787 (S_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: 5 Temperature: 1.000000 Total energy: -420.998437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.998437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.004648 (E_RNA) where: Base-Base interactions energy: -306.069 where: short stacking energy: -102.898 Base-Backbone interact. energy: 2.296 local terms energy: -123.742422 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 6.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -441.580958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.580958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.404614 (E_RNA) where: Base-Base interactions energy: -327.294 where: short stacking energy: -134.351 Base-Backbone interact. energy: 0.166 local terms energy: -122.276763 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 7.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -409.071699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.071699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.369339 (E_RNA) where: Base-Base interactions energy: -299.093 where: short stacking energy: -115.989 Base-Backbone interact. energy: 3.168 local terms energy: -125.443837 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 12.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -406.115754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.115754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.004656 (E_RNA) where: Base-Base interactions energy: -305.316 where: short stacking energy: -125.350 Base-Backbone interact. energy: -0.290 local terms energy: -116.398376 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -30.963 Dist. restrs. and SS energy: 15.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -386.511520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.511520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.603379 (E_RNA) where: Base-Base interactions energy: -281.180 where: short stacking energy: -98.222 Base-Backbone interact. energy: 2.697 local terms energy: -116.120751 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: 8.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -434.082496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.082496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.737564 (E_RNA) where: Base-Base interactions energy: -326.511 where: short stacking energy: -119.934 Base-Backbone interact. energy: -0.292 local terms energy: -114.934683 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 7.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -316.698576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.698576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.296522 (E_RNA) where: Base-Base interactions energy: -229.103 where: short stacking energy: -85.158 Base-Backbone interact. energy: -0.949 local terms energy: -99.244404 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -21.418 Dist. restrs. and SS energy: 12.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -331.459139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.459139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.066728 (E_RNA) where: Base-Base interactions energy: -249.285 where: short stacking energy: -93.535 Base-Backbone interact. energy: 2.057 local terms energy: -98.838557 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -30.697 Dist. restrs. and SS energy: 14.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -470.584272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.584272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.370207 (E_RNA) where: Base-Base interactions energy: -350.360 where: short stacking energy: -120.885 Base-Backbone interact. energy: -0.468 local terms energy: -122.541628 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 2.786 (S_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: 6 Temperature: 0.950000 Total energy: -446.862209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.862209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.093178 (E_RNA) where: Base-Base interactions energy: -328.116 where: short stacking energy: -118.377 Base-Backbone interact. energy: -0.145 local terms energy: -136.250562 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -25.996 Dist. restrs. and SS energy: 17.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -466.849752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.849752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.324293 (E_RNA) where: Base-Base interactions energy: -334.686 where: short stacking energy: -128.163 Base-Backbone interact. energy: -0.304 local terms energy: -142.334066 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 10.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -417.966591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.966591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.881281 (E_RNA) where: Base-Base interactions energy: -311.582 where: short stacking energy: -109.662 Base-Backbone interact. energy: -0.106 local terms energy: -118.383700 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -31.151 Dist. restrs. and SS energy: 8.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.190 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -432.169859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.169859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.655845 (E_RNA) where: Base-Base interactions energy: -320.073 where: short stacking energy: -111.007 Base-Backbone interact. energy: -0.126 local terms energy: -121.456465 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -29.405 Dist. restrs. and SS energy: 9.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -419.367217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.367217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.970346 (E_RNA) where: Base-Base interactions energy: -306.424 where: short stacking energy: -120.879 Base-Backbone interact. energy: -0.015 local terms energy: -122.531575 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 9.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -463.710039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.710039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.249758 (E_RNA) where: Base-Base interactions energy: -339.776 where: short stacking energy: -123.619 Base-Backbone interact. energy: 0.193 local terms energy: -126.666748 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -381.750044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.750044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.901009 (E_RNA) where: Base-Base interactions energy: -288.729 where: short stacking energy: -101.400 Base-Backbone interact. energy: 2.774 local terms energy: -105.396579 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -28.356 Dist. restrs. and SS energy: 9.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -403.382617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.382617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.654350 (E_RNA) where: Base-Base interactions energy: -288.539 where: short stacking energy: -110.860 Base-Backbone interact. energy: -1.304 local terms energy: -125.811275 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -33.631 Dist. restrs. and SS energy: 12.272 (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: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -296.241815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.241815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.568935 (E_RNA) where: Base-Base interactions energy: -223.113 where: short stacking energy: -84.118 Base-Backbone interact. energy: -0.694 local terms energy: -86.761698 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 14.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -497.366922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.366922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.954468 (E_RNA) where: Base-Base interactions energy: -361.788 where: short stacking energy: -131.174 Base-Backbone interact. energy: -0.698 local terms energy: -136.468099 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -32.603 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: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -466.125867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.125867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.435124 (E_RNA) where: Base-Base interactions energy: -333.629 where: short stacking energy: -135.000 Base-Backbone interact. energy: -0.310 local terms energy: -145.496236 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 13.309 (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: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -432.059761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.059761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.377560 (E_RNA) where: Base-Base interactions energy: -326.249 where: short stacking energy: -126.413 Base-Backbone interact. energy: -0.679 local terms energy: -118.762863 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 13.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -446.071456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.071456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.691237 (E_RNA) where: Base-Base interactions energy: -322.854 where: short stacking energy: -117.655 Base-Backbone interact. energy: -0.445 local terms energy: -131.392781 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -32.198 Dist. restrs. and SS energy: 8.620 (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: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -419.924298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.924298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.195543 (E_RNA) where: Base-Base interactions energy: -304.421 where: short stacking energy: -104.383 Base-Backbone interact. energy: -0.807 local terms energy: -121.967717 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -28.149 Dist. restrs. and SS energy: 7.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -489.929057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.929057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.308850 (E_RNA) where: Base-Base interactions energy: -365.837 where: short stacking energy: -136.991 Base-Backbone interact. energy: 1.002 local terms energy: -129.473842 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 4.380 (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: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -407.455284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.455284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.062646 (E_RNA) where: Base-Base interactions energy: -299.001 where: short stacking energy: -107.672 Base-Backbone interact. energy: -0.066 local terms energy: -123.996381 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -31.256 Dist. restrs. and SS energy: 15.607 (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: 5 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -440.306454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.306454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.084767 (E_RNA) where: Base-Base interactions energy: -330.242 where: short stacking energy: -124.856 Base-Backbone interact. energy: -0.099 local terms energy: -116.743528 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -11.476 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -415.883533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.883533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.745402 (E_RNA) where: Base-Base interactions energy: -293.526 where: short stacking energy: -116.948 Base-Backbone interact. energy: 1.933 local terms energy: -135.151964 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -34.722 Dist. restrs. and SS energy: 10.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -313.456387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.456387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.888619 (E_RNA) where: Base-Base interactions energy: -210.089 where: short stacking energy: -75.251 Base-Backbone interact. energy: 0.588 local terms energy: -119.388075 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -21.703 Dist. restrs. and SS energy: 15.432 (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: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -496.895346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.895346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.428782 (E_RNA) where: Base-Base interactions energy: -364.589 where: short stacking energy: -130.049 Base-Backbone interact. energy: -0.347 local terms energy: -134.492755 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -483.487812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.487812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.819260 (E_RNA) where: Base-Base interactions energy: -353.490 where: short stacking energy: -139.877 Base-Backbone interact. energy: 0.106 local terms energy: -139.434637 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 9.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -476.076711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.076711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.103714 (E_RNA) where: Base-Base interactions energy: -346.947 where: short stacking energy: -125.808 Base-Backbone interact. energy: 0.318 local terms energy: -139.474373 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 10.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -487.260587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.260587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.888999 (E_RNA) where: Base-Base interactions energy: -361.100 where: short stacking energy: -133.094 Base-Backbone interact. energy: 0.240 local terms energy: -137.028747 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 10.628 (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: 8 Temperature: 1.100000 Total energy: -509.984575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.984575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.919997 (E_RNA) where: Base-Base interactions energy: -371.421 where: short stacking energy: -137.204 Base-Backbone interact. energy: -0.404 local terms energy: -143.095301 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -407.431853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.431853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.153495 (E_RNA) where: Base-Base interactions energy: -297.796 where: short stacking energy: -108.538 Base-Backbone interact. energy: -0.878 local terms energy: -117.480095 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -31.589 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: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -486.024927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.024927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.185758 (E_RNA) where: Base-Base interactions energy: -357.057 where: short stacking energy: -136.495 Base-Backbone interact. energy: -0.002 local terms energy: -131.126860 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -40.358 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: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -405.316920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.316920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.394880 (E_RNA) where: Base-Base interactions energy: -293.088 where: short stacking energy: -106.030 Base-Backbone interact. energy: -0.011 local terms energy: -127.296006 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 15.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -527.491624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.491624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.747143 (E_RNA) where: Base-Base interactions energy: -396.409 where: short stacking energy: -146.293 Base-Backbone interact. energy: -0.022 local terms energy: -131.316010 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -44.548 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: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -306.148400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.148400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.393244 (E_RNA) where: Base-Base interactions energy: -215.290 where: short stacking energy: -77.717 Base-Backbone interact. energy: 0.253 local terms energy: -101.355553 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 10.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -492.100784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.100784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.948655 (E_RNA) where: Base-Base interactions energy: -352.802 where: short stacking energy: -120.193 Base-Backbone interact. energy: -0.188 local terms energy: -143.957954 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -496.752922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.752922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.674234 (E_RNA) where: Base-Base interactions energy: -363.718 where: short stacking energy: -137.991 Base-Backbone interact. energy: -0.318 local terms energy: -143.717466 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 8.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -466.169351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.169351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.837114 (E_RNA) where: Base-Base interactions energy: -343.810 where: short stacking energy: -123.709 Base-Backbone interact. energy: -0.336 local terms energy: -133.691359 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 11.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -516.957104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.957104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.431388 (E_RNA) where: Base-Base interactions energy: -385.863 where: short stacking energy: -143.969 Base-Backbone interact. energy: -0.896 local terms energy: -132.672467 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -500.825888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.825888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.174270 (E_RNA) where: Base-Base interactions energy: -373.291 where: short stacking energy: -147.991 Base-Backbone interact. energy: -0.377 local terms energy: -137.800148 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 10.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -525.425282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.425282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.443816 (E_RNA) where: Base-Base interactions energy: -378.026 where: short stacking energy: -140.970 Base-Backbone interact. energy: 0.545 local terms energy: -150.962543 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -412.560732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.560732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.011726 (E_RNA) where: Base-Base interactions energy: -301.884 where: short stacking energy: -104.149 Base-Backbone interact. energy: 1.003 local terms energy: -116.130140 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -25.324 Dist. restrs. and SS energy: 4.451 (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: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -534.618070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.618070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.100370 (E_RNA) where: Base-Base interactions energy: -391.577 where: short stacking energy: -146.647 Base-Backbone interact. energy: -0.012 local terms energy: -143.510882 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -43.574 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: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -395.052941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.052941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.137827 (E_RNA) where: Base-Base interactions energy: -286.344 where: short stacking energy: -112.403 Base-Backbone interact. energy: -0.602 local terms energy: -118.192544 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -31.657 Dist. restrs. and SS energy: 10.085 (S_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: 9 Temperature: 1.350000 Total energy: -363.181829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.181829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.880497 (E_RNA) where: Base-Base interactions energy: -274.231 where: short stacking energy: -91.121 Base-Backbone interact. energy: -0.979 local terms energy: -97.669999 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -29.518 Dist. restrs. and SS energy: 9.699 (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: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -510.421154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.421154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.774267 (E_RNA) where: Base-Base interactions energy: -370.426 where: short stacking energy: -146.009 Base-Backbone interact. energy: -1.241 local terms energy: -150.170129 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: 10.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -487.835533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.835533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.473091 (E_RNA) where: Base-Base interactions energy: -349.635 where: short stacking energy: -129.628 Base-Backbone interact. energy: -0.181 local terms energy: -141.656133 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -548.919109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.919109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.089904 (E_RNA) where: Base-Base interactions energy: -398.306 where: short stacking energy: -146.554 Base-Backbone interact. energy: -0.383 local terms energy: -150.400323 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -42.741 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: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -462.093864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.093864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.172878 (E_RNA) where: Base-Base interactions energy: -347.452 where: short stacking energy: -122.385 Base-Backbone interact. energy: -0.879 local terms energy: -123.204260 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -29.985 Dist. restrs. and SS energy: 9.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -557.751419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.751419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.312096 (E_RNA) where: Base-Base interactions energy: -407.115 where: short stacking energy: -152.841 Base-Backbone interact. energy: -0.001 local terms energy: -151.195180 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -484.216613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.216613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.924273 (E_RNA) where: Base-Base interactions energy: -357.933 where: short stacking energy: -131.383 Base-Backbone interact. energy: -0.025 local terms energy: -137.121031 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 10.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -530.127480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.127480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.567673 (E_RNA) where: Base-Base interactions energy: -378.372 where: short stacking energy: -144.017 Base-Backbone interact. energy: -0.303 local terms energy: -152.250955 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -379.545980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.545980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.486350 (E_RNA) where: Base-Base interactions energy: -292.724 where: short stacking energy: -107.637 Base-Backbone interact. energy: -0.365 local terms energy: -96.398021 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -23.004 Dist. restrs. and SS energy: 9.940 (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: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -443.928736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.928736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.988733 (E_RNA) where: Base-Base interactions energy: -337.319 where: short stacking energy: -131.208 Base-Backbone interact. energy: 0.234 local terms energy: -109.904413 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -418.778266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.778266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.677230 (E_RNA) where: Base-Base interactions energy: -315.086 where: short stacking energy: -116.270 Base-Backbone interact. energy: -0.296 local terms energy: -110.294716 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -31.194 Dist. restrs. and SS energy: 6.899 (S_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: 11 Temperature: 0.900000 Total energy: -510.754614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.754614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.870127 (E_RNA) where: Base-Base interactions energy: -385.065 where: short stacking energy: -140.632 Base-Backbone interact. energy: -0.758 local terms energy: -134.151820 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 9.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -552.074842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.074842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.448643 (E_RNA) where: Base-Base interactions energy: -408.565 where: short stacking energy: -148.651 Base-Backbone interact. energy: -0.277 local terms energy: -143.607263 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -481.591244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.591244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.875797 (E_RNA) where: Base-Base interactions energy: -365.610 where: short stacking energy: -132.456 Base-Backbone interact. energy: -0.388 local terms energy: -118.877648 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -571.244253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.244253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.425357 (E_RNA) where: Base-Base interactions energy: -427.614 where: short stacking energy: -159.052 Base-Backbone interact. energy: -0.001 local terms energy: -143.811013 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -48.009 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: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -447.699737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.699737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.562639 (E_RNA) where: Base-Base interactions energy: -338.740 where: short stacking energy: -125.916 Base-Backbone interact. energy: -0.542 local terms energy: -118.517659 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: 9.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -546.806004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.806004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.024864 (E_RNA) where: Base-Base interactions energy: -404.281 where: short stacking energy: -155.805 Base-Backbone interact. energy: -0.889 local terms energy: -141.854602 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -46.122 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: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -473.489382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.489382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.969130 (E_RNA) where: Base-Base interactions energy: -355.855 where: short stacking energy: -134.176 Base-Backbone interact. energy: -0.366 local terms energy: -130.048078 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 10.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -433.362286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.362286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.774192 (E_RNA) where: Base-Base interactions energy: -328.541 where: short stacking energy: -124.402 Base-Backbone interact. energy: -0.026 local terms energy: -108.206710 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -29.261 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -373.897205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.897205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.692995 (E_RNA) where: Base-Base interactions energy: -269.243 where: short stacking energy: -103.555 Base-Backbone interact. energy: 0.623 local terms energy: -117.073193 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -26.722 Dist. restrs. and SS energy: 11.796 (S_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: 11 Temperature: 1.350000 Total energy: -409.414103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.414103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.238362 (E_RNA) where: Base-Base interactions energy: -298.504 where: short stacking energy: -110.875 Base-Backbone interact. energy: -0.667 local terms energy: -120.066724 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: 9.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -566.775975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.775975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.991228 (E_RNA) where: Base-Base interactions energy: -416.626 where: short stacking energy: -152.110 Base-Backbone interact. energy: -0.259 local terms energy: -150.106591 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -41.906 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: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -488.378867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.378867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.888898 (E_RNA) where: Base-Base interactions energy: -356.805 where: short stacking energy: -137.565 Base-Backbone interact. energy: -2.346 local terms energy: -137.738697 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 8.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -572.821281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.821281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.909105 (E_RNA) where: Base-Base interactions energy: -415.448 where: short stacking energy: -153.132 Base-Backbone interact. energy: -0.001 local terms energy: -157.552882 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -482.119219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.119219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.251834 (E_RNA) where: Base-Base interactions energy: -362.215 where: short stacking energy: -133.263 Base-Backbone interact. energy: 0.681 local terms energy: -123.717847 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -552.757168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.757168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.263825 (E_RNA) where: Base-Base interactions energy: -401.492 where: short stacking energy: -152.372 Base-Backbone interact. energy: -0.729 local terms energy: -151.042634 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -434.247363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.247363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.039372 (E_RNA) where: Base-Base interactions energy: -316.660 where: short stacking energy: -111.315 Base-Backbone interact. energy: 0.109 local terms energy: -127.488135 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -29.484 Dist. restrs. and SS energy: 9.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -486.595709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.595709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.710328 (E_RNA) where: Base-Base interactions energy: -370.062 where: short stacking energy: -138.291 Base-Backbone interact. energy: -0.146 local terms energy: -128.502383 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 12.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -437.651014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.651014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.059875 (E_RNA) where: Base-Base interactions energy: -314.509 where: short stacking energy: -110.899 Base-Backbone interact. energy: -0.045 local terms energy: -128.506231 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -36.064 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: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -413.848200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.848200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.151863 (E_RNA) where: Base-Base interactions energy: -311.481 where: short stacking energy: -118.908 Base-Backbone interact. energy: -2.549 local terms energy: -106.121530 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: 6.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -400.913985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.913985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.127189 (E_RNA) where: Base-Base interactions energy: -289.772 where: short stacking energy: -109.729 Base-Backbone interact. energy: -0.637 local terms energy: -117.718457 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -27.582 Dist. restrs. and SS energy: 7.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -564.086171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.086171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.405797 (E_RNA) where: Base-Base interactions energy: -420.045 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.226 local terms energy: -144.134990 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -586.607409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.607409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.662953 (E_RNA) where: Base-Base interactions energy: -438.800 where: short stacking energy: -167.778 Base-Backbone interact. energy: 0.785 local terms energy: -148.647945 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -484.964895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.964895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.028264 (E_RNA) where: Base-Base interactions energy: -349.867 where: short stacking energy: -135.551 Base-Backbone interact. energy: -0.705 local terms energy: -144.455711 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 10.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -564.455691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.455691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.924488 (E_RNA) where: Base-Base interactions energy: -406.925 where: short stacking energy: -156.967 Base-Backbone interact. energy: -0.062 local terms energy: -157.937012 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -48.935 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: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -472.048595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.048595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.085590 (E_RNA) where: Base-Base interactions energy: -356.169 where: short stacking energy: -127.679 Base-Backbone interact. energy: -0.343 local terms energy: -123.574328 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: 8.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -508.952548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.952548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.379122 (E_RNA) where: Base-Base interactions energy: -379.760 where: short stacking energy: -148.042 Base-Backbone interact. energy: -0.026 local terms energy: -141.592913 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 12.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -390.948710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.948710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.545001 (E_RNA) where: Base-Base interactions energy: -277.959 where: short stacking energy: -95.880 Base-Backbone interact. energy: -0.495 local terms energy: -123.091766 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -31.538 Dist. restrs. and SS energy: 10.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -450.840896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.840896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.196670 (E_RNA) where: Base-Base interactions energy: -337.134 where: short stacking energy: -125.178 Base-Backbone interact. energy: -0.299 local terms energy: -121.763704 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 8.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -435.245507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.245507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.583493 (E_RNA) where: Base-Base interactions energy: -323.496 where: short stacking energy: -116.418 Base-Backbone interact. energy: 4.713 local terms energy: -118.801030 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -418.383289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.383289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.933865 (E_RNA) where: Base-Base interactions energy: -307.876 where: short stacking energy: -112.284 Base-Backbone interact. energy: 1.095 local terms energy: -116.153087 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -30.044 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: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -595.570512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.570512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.354860 (E_RNA) where: Base-Base interactions energy: -425.723 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.000 local terms energy: -170.632069 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -572.002069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.002069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.171385 (E_RNA) where: Base-Base interactions energy: -421.704 where: short stacking energy: -160.550 Base-Backbone interact. energy: 0.723 local terms energy: -151.190076 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -566.320270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.320270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.650641 (E_RNA) where: Base-Base interactions energy: -420.122 where: short stacking energy: -157.754 Base-Backbone interact. energy: -0.002 local terms energy: -146.526952 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -483.598794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.598794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.179795 (E_RNA) where: Base-Base interactions energy: -355.883 where: short stacking energy: -134.262 Base-Backbone interact. energy: -1.122 local terms energy: -139.175416 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 12.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -500.866941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.866941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.549588 (E_RNA) where: Base-Base interactions energy: -363.641 where: short stacking energy: -140.087 Base-Backbone interact. energy: -0.209 local terms energy: -147.699200 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -43.610 Dist. restrs. and SS energy: 10.683 (S_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: 14 Temperature: 1.150000 Total energy: -449.026963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.026963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.213142 (E_RNA) where: Base-Base interactions energy: -327.035 where: short stacking energy: -111.627 Base-Backbone interact. energy: -0.885 local terms energy: -126.293313 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -470.353439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.353439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.883053 (E_RNA) where: Base-Base interactions energy: -347.173 where: short stacking energy: -130.261 Base-Backbone interact. energy: 2.820 local terms energy: -132.530715 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -379.606909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.606909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.085522 (E_RNA) where: Base-Base interactions energy: -285.238 where: short stacking energy: -103.293 Base-Backbone interact. energy: -1.774 local terms energy: -101.836847 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -24.523 Dist. restrs. and SS energy: 8.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -434.308981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.308981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.475324 (E_RNA) where: Base-Base interactions energy: -311.892 where: short stacking energy: -116.249 Base-Backbone interact. energy: -0.027 local terms energy: -125.556526 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -31.885 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -430.926981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.926981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.563366 (E_RNA) where: Base-Base interactions energy: -313.911 where: short stacking energy: -124.496 Base-Backbone interact. energy: -0.598 local terms energy: -122.054363 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -598.430364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.430364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.501178 (E_RNA) where: Base-Base interactions energy: -434.682 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.001 local terms energy: -163.818980 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -581.249037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.249037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.455534 (E_RNA) where: Base-Base interactions energy: -418.792 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.022 local terms energy: -163.444915 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -568.243463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.243463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.577508 (E_RNA) where: Base-Base interactions energy: -416.308 where: short stacking energy: -153.126 Base-Backbone interact. energy: -0.003 local terms energy: -152.266817 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -524.115464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.115464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.824056 (E_RNA) where: Base-Base interactions energy: -385.196 where: short stacking energy: -149.432 Base-Backbone interact. energy: -0.094 local terms energy: -148.534204 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 9.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -464.721753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.721753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.607605 (E_RNA) where: Base-Base interactions energy: -337.618 where: short stacking energy: -133.213 Base-Backbone interact. energy: -0.845 local terms energy: -137.143938 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 10.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -479.762105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.762105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.806139 (E_RNA) where: Base-Base interactions energy: -347.667 where: short stacking energy: -129.649 Base-Backbone interact. energy: -1.028 local terms energy: -139.110668 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 8.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -467.267775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.267775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.857375 (E_RNA) where: Base-Base interactions energy: -342.845 where: short stacking energy: -120.823 Base-Backbone interact. energy: -0.824 local terms energy: -135.188355 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 11.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -478.212385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.212385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.831129 (E_RNA) where: Base-Base interactions energy: -353.926 where: short stacking energy: -139.804 Base-Backbone interact. energy: 3.428 local terms energy: -130.333307 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -440.135191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.135191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.343676 (E_RNA) where: Base-Base interactions energy: -333.475 where: short stacking energy: -122.980 Base-Backbone interact. energy: -0.580 local terms energy: -117.289489 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 11.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -453.010465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.010465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.247824 (E_RNA) where: Base-Base interactions energy: -322.952 where: short stacking energy: -111.390 Base-Backbone interact. energy: 1.451 local terms energy: -132.747360 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -599.006183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.006183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.317747 (E_RNA) where: Base-Base interactions energy: -437.666 where: short stacking energy: -167.875 Base-Backbone interact. energy: -0.001 local terms energy: -161.651344 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -49.917 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: 16 Temperature: 0.950000 Total energy: -587.484510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.484510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.668623 (E_RNA) where: Base-Base interactions energy: -420.936 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.569 local terms energy: -166.590328 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -575.032282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.032282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.598559 (E_RNA) where: Base-Base interactions energy: -420.865 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.100 local terms energy: -154.633856 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -45.639 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: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -524.630448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.630448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.388241 (E_RNA) where: Base-Base interactions energy: -386.657 where: short stacking energy: -149.643 Base-Backbone interact. energy: -0.676 local terms energy: -147.054862 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 9.758 (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: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -487.375161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.375161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.451430 (E_RNA) where: Base-Base interactions energy: -360.097 where: short stacking energy: -131.435 Base-Backbone interact. energy: 0.763 local terms energy: -131.117257 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 3.076 (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: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -452.895537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.895537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.184396 (E_RNA) where: Base-Base interactions energy: -339.380 where: short stacking energy: -123.813 Base-Backbone interact. energy: -0.801 local terms energy: -129.003874 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 16.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -471.323853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.323853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.627709 (E_RNA) where: Base-Base interactions energy: -351.151 where: short stacking energy: -134.974 Base-Backbone interact. energy: -1.858 local terms energy: -127.618250 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 9.304 (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: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -464.488912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.488912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.005670 (E_RNA) where: Base-Base interactions energy: -337.141 where: short stacking energy: -122.373 Base-Backbone interact. energy: 2.071 local terms energy: -130.935992 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -468.731745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.731745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.722259 (E_RNA) where: Base-Base interactions energy: -343.303 where: short stacking energy: -133.652 Base-Backbone interact. energy: 0.744 local terms energy: -129.163498 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -464.293954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.293954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.737567 (E_RNA) where: Base-Base interactions energy: -331.406 where: short stacking energy: -119.193 Base-Backbone interact. energy: -0.356 local terms energy: -138.975597 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 6.444 (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: 17 Temperature: 0.900000 Total energy: -601.081068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.081068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.189031 (E_RNA) where: Base-Base interactions energy: -434.286 where: short stacking energy: -166.224 Base-Backbone interact. energy: -0.001 local terms energy: -166.902224 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -585.537407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.537407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.672050 (E_RNA) where: Base-Base interactions energy: -421.200 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.011 local terms energy: -164.460933 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -52.065 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: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -570.243798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.243798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.560451 (E_RNA) where: Base-Base interactions energy: -422.360 where: short stacking energy: -158.092 Base-Backbone interact. energy: -0.001 local terms energy: -148.199245 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -48.460 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: 17 Temperature: 1.050000 Total energy: -517.536942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.536942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.179053 (E_RNA) where: Base-Base interactions energy: -379.788 where: short stacking energy: -152.759 Base-Backbone interact. energy: -0.408 local terms energy: -146.800161 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 8.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -501.856426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.856426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.089890 (E_RNA) where: Base-Base interactions energy: -362.068 where: short stacking energy: -135.932 Base-Backbone interact. energy: -0.299 local terms energy: -143.723442 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -465.977026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.977026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.195170 (E_RNA) where: Base-Base interactions energy: -341.193 where: short stacking energy: -131.632 Base-Backbone interact. energy: -0.272 local terms energy: -134.730395 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 10.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -445.186113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.186113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.989506 (E_RNA) where: Base-Base interactions energy: -327.762 where: short stacking energy: -114.870 Base-Backbone interact. energy: -0.240 local terms energy: -125.987510 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 8.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -506.729745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.729745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.131404 (E_RNA) where: Base-Base interactions energy: -380.188 where: short stacking energy: -136.607 Base-Backbone interact. energy: 1.365 local terms energy: -128.308422 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -38.724 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: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -443.287816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.287816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.150417 (E_RNA) where: Base-Base interactions energy: -319.892 where: short stacking energy: -111.139 Base-Backbone interact. energy: -0.183 local terms energy: -127.075419 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 3.863 (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: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -463.644934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.644934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.634992 (E_RNA) where: Base-Base interactions energy: -332.964 where: short stacking energy: -129.125 Base-Backbone interact. energy: -0.755 local terms energy: -133.916306 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -601.919953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.919953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.155942 (E_RNA) where: Base-Base interactions energy: -422.495 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.000 local terms energy: -180.590298 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -589.050297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.050297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.337386 (E_RNA) where: Base-Base interactions energy: -423.037 where: short stacking energy: -163.722 Base-Backbone interact. energy: -0.002 local terms energy: -166.299034 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -574.017009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.017009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.364513 (E_RNA) where: Base-Base interactions energy: -419.297 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.001 local terms energy: -155.066055 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -49.331 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: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -527.915070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.915070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.703327 (E_RNA) where: Base-Base interactions energy: -382.938 where: short stacking energy: -155.539 Base-Backbone interact. energy: -0.124 local terms energy: -152.642225 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 7.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -486.874112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.874112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.749901 (E_RNA) where: Base-Base interactions energy: -355.725 where: short stacking energy: -131.625 Base-Backbone interact. energy: 0.330 local terms energy: -134.353943 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 2.876 (S_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: 18 Temperature: 1.150000 Total energy: -468.516511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.516511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.668620 (E_RNA) where: Base-Base interactions energy: -349.617 where: short stacking energy: -135.560 Base-Backbone interact. energy: -0.256 local terms energy: -129.795660 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 11.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -511.957919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.957919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.484128 (E_RNA) where: Base-Base interactions energy: -375.286 where: short stacking energy: -137.045 Base-Backbone interact. energy: 0.610 local terms energy: -138.410462 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -423.786075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.786075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.524447 (E_RNA) where: Base-Base interactions energy: -319.208 where: short stacking energy: -128.448 Base-Backbone interact. energy: -0.650 local terms energy: -123.665899 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 19.738 (S_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: 18 Temperature: 1.300000 Total energy: -437.546947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.546947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.074472 (E_RNA) where: Base-Base interactions energy: -321.938 where: short stacking energy: -118.541 Base-Backbone interact. energy: -0.178 local terms energy: -121.959001 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -29.981 Dist. restrs. and SS energy: 6.528 (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: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -457.715822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.715822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.575187 (E_RNA) where: Base-Base interactions energy: -331.817 where: short stacking energy: -127.983 Base-Backbone interact. energy: 0.182 local terms energy: -127.940453 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -594.546456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.546456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.673738 (E_RNA) where: Base-Base interactions energy: -435.915 where: short stacking energy: -167.891 Base-Backbone interact. energy: -0.001 local terms energy: -161.425023 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.667 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -585.679102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.679102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.922146 (E_RNA) where: Base-Base interactions energy: -425.392 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.001 local terms energy: -160.529304 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -580.354476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.354476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.697348 (E_RNA) where: Base-Base interactions energy: -414.636 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.003 local terms energy: -166.058347 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -51.381 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: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -523.743916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.743916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.409248 (E_RNA) where: Base-Base interactions energy: -383.972 where: short stacking energy: -149.112 Base-Backbone interact. energy: -0.001 local terms energy: -146.436589 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -503.711094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.711094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.751574 (E_RNA) where: Base-Base interactions energy: -367.359 where: short stacking energy: -140.163 Base-Backbone interact. energy: 1.237 local terms energy: -142.629680 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -528.261582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.261582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.314838 (E_RNA) where: Base-Base interactions energy: -386.866 where: short stacking energy: -143.560 Base-Backbone interact. energy: -0.029 local terms energy: -143.674884 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -463.166102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.166102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.305406 (E_RNA) where: Base-Base interactions energy: -345.626 where: short stacking energy: -134.632 Base-Backbone interact. energy: -0.517 local terms energy: -124.161963 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 7.139 (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: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -440.322090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.322090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.880644 (E_RNA) where: Base-Base interactions energy: -328.207 where: short stacking energy: -111.515 Base-Backbone interact. energy: 6.922 local terms energy: -123.596131 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -30.046 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -405.596516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.596516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.078316 (E_RNA) where: Base-Base interactions energy: -305.609 where: short stacking energy: -112.524 Base-Backbone interact. energy: -0.323 local terms energy: -111.146699 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 11.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -468.249543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.249543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.681478 (E_RNA) where: Base-Base interactions energy: -356.082 where: short stacking energy: -132.700 Base-Backbone interact. energy: 0.236 local terms energy: -113.835447 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 1.432 (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: 20 Temperature: 0.900000 Total energy: -590.923621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.923621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.109265 (E_RNA) where: Base-Base interactions energy: -438.022 where: short stacking energy: -168.184 Base-Backbone interact. energy: -0.001 local terms energy: -153.086942 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -50.228 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: 20 Temperature: 0.950000 Total energy: -589.771647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.771647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.948270 (E_RNA) where: Base-Base interactions energy: -428.370 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.001 local terms energy: -161.865252 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -577.067026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.067026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.222472 (E_RNA) where: Base-Base interactions energy: -422.085 where: short stacking energy: -157.172 Base-Backbone interact. energy: -0.212 local terms energy: -154.925891 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -522.353189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.353189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.481295 (E_RNA) where: Base-Base interactions energy: -373.641 where: short stacking energy: -146.716 Base-Backbone interact. energy: -0.009 local terms energy: -156.674187 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 7.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -527.220028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.220028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.789084 (E_RNA) where: Base-Base interactions energy: -382.192 where: short stacking energy: -138.631 Base-Backbone interact. energy: 0.713 local terms energy: -146.344042 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -492.454752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.454752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.503975 (E_RNA) where: Base-Base interactions energy: -365.223 where: short stacking energy: -138.955 Base-Backbone interact. energy: -0.926 local terms energy: -128.355227 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -470.199956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.199956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.702191 (E_RNA) where: Base-Base interactions energy: -343.348 where: short stacking energy: -128.902 Base-Backbone interact. energy: -0.276 local terms energy: -130.078235 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -456.268101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.268101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.037566 (E_RNA) where: Base-Base interactions energy: -338.744 where: short stacking energy: -122.754 Base-Backbone interact. energy: -0.265 local terms energy: -124.028885 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 6.769 (S_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: 20 Temperature: 1.300000 Total energy: -491.972795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.972795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.057213 (E_RNA) where: Base-Base interactions energy: -369.047 where: short stacking energy: -139.076 Base-Backbone interact. energy: 0.791 local terms energy: -124.801483 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -43.242 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: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -378.123650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.123650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.894906 (E_RNA) where: Base-Base interactions energy: -275.213 where: short stacking energy: -112.927 Base-Backbone interact. energy: -0.390 local terms energy: -115.292389 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -30.979 Dist. restrs. and SS energy: 12.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -600.680270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.680270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.807623 (E_RNA) where: Base-Base interactions energy: -436.032 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.001 local terms energy: -164.774591 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -589.377121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.377121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.864470 (E_RNA) where: Base-Base interactions energy: -428.566 where: short stacking energy: -167.634 Base-Backbone interact. energy: -0.004 local terms energy: -161.294630 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -51.598 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: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -589.180081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.180081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.536725 (E_RNA) where: Base-Base interactions energy: -424.698 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.002 local terms energy: -164.835878 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -533.547558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.547558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.169278 (E_RNA) where: Base-Base interactions energy: -395.958 where: short stacking energy: -150.207 Base-Backbone interact. energy: -0.053 local terms energy: -143.157701 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -45.845 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: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -514.217252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.217252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.134698 (E_RNA) where: Base-Base interactions energy: -361.967 where: short stacking energy: -134.466 Base-Backbone interact. energy: 1.470 local terms energy: -156.326867 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -481.494259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.494259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.997044 (E_RNA) where: Base-Base interactions energy: -344.576 where: short stacking energy: -123.292 Base-Backbone interact. energy: -0.700 local terms energy: -138.720972 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -463.981423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.981423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.559745 (E_RNA) where: Base-Base interactions energy: -341.842 where: short stacking energy: -132.640 Base-Backbone interact. energy: 2.071 local terms energy: -128.788503 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -33.563 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -511.043822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.043822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.509647 (E_RNA) where: Base-Base interactions energy: -375.969 where: short stacking energy: -135.202 Base-Backbone interact. energy: -1.086 local terms energy: -136.454201 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -457.837918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.837918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.260934 (E_RNA) where: Base-Base interactions energy: -335.717 where: short stacking energy: -125.764 Base-Backbone interact. energy: -0.892 local terms energy: -129.652640 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 8.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -418.206169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.206169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.572805 (E_RNA) where: Base-Base interactions energy: -307.372 where: short stacking energy: -110.722 Base-Backbone interact. energy: -0.552 local terms energy: -117.648305 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -34.722 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -599.385963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.385963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.433903 (E_RNA) where: Base-Base interactions energy: -435.230 where: short stacking energy: -167.767 Base-Backbone interact. energy: -0.002 local terms energy: -164.201581 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -595.241177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.241177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.417902 (E_RNA) where: Base-Base interactions energy: -432.139 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.001 local terms energy: -163.277624 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -50.200 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: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -593.873971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.873971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.109523 (E_RNA) where: Base-Base interactions energy: -432.059 where: short stacking energy: -168.611 Base-Backbone interact. energy: -0.001 local terms energy: -162.760413 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -532.544417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.544417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.473307 (E_RNA) where: Base-Base interactions energy: -397.533 where: short stacking energy: -157.809 Base-Backbone interact. energy: -0.001 local terms energy: -141.939444 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -44.957 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: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -510.600366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.600366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.252775 (E_RNA) where: Base-Base interactions energy: -368.815 where: short stacking energy: -141.355 Base-Backbone interact. energy: -0.083 local terms energy: -143.547077 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -462.018836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.018836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.952218 (E_RNA) where: Base-Base interactions energy: -337.768 where: short stacking energy: -127.010 Base-Backbone interact. energy: -1.588 local terms energy: -128.596131 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -525.117131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.117131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.983271 (E_RNA) where: Base-Base interactions energy: -387.927 where: short stacking energy: -147.058 Base-Backbone interact. energy: -0.610 local terms energy: -139.446261 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -473.968276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.968276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.809456 (E_RNA) where: Base-Base interactions energy: -343.339 where: short stacking energy: -126.588 Base-Backbone interact. energy: 0.650 local terms energy: -133.120355 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -475.119264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.119264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.629700 (E_RNA) where: Base-Base interactions energy: -344.283 where: short stacking energy: -139.403 Base-Backbone interact. energy: -1.370 local terms energy: -137.977325 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: 8.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -445.554276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.554276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.479720 (E_RNA) where: Base-Base interactions energy: -337.490 where: short stacking energy: -116.376 Base-Backbone interact. energy: 0.511 local terms energy: -111.500681 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -601.302017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.302017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.364547 (E_RNA) where: Base-Base interactions energy: -433.133 where: short stacking energy: -164.222 Base-Backbone interact. energy: -0.001 local terms energy: -168.230401 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -594.282359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.282359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.696594 (E_RNA) where: Base-Base interactions energy: -434.289 where: short stacking energy: -168.247 Base-Backbone interact. energy: -0.156 local terms energy: -162.114696 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.863 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -580.614394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.614394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.931482 (E_RNA) where: Base-Base interactions energy: -427.830 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.290 local terms energy: -152.811780 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -50.516 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: 23 Temperature: 1.050000 Total energy: -535.901832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.901832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.224892 (E_RNA) where: Base-Base interactions energy: -390.577 where: short stacking energy: -151.535 Base-Backbone interact. energy: -0.101 local terms energy: -150.546724 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -513.355006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.355006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.045002 (E_RNA) where: Base-Base interactions energy: -370.003 where: short stacking energy: -140.875 Base-Backbone interact. energy: -0.603 local terms energy: -144.439026 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -523.968818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.968818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.623317 (E_RNA) where: Base-Base interactions energy: -391.142 where: short stacking energy: -149.768 Base-Backbone interact. energy: -0.797 local terms energy: -135.684735 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -480.079913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.079913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.562641 (E_RNA) where: Base-Base interactions energy: -358.924 where: short stacking energy: -133.944 Base-Backbone interact. energy: -1.358 local terms energy: -123.280203 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -475.172196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.172196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.171603 (E_RNA) where: Base-Base interactions energy: -353.822 where: short stacking energy: -135.575 Base-Backbone interact. energy: -0.576 local terms energy: -126.773277 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 5.999 (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: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -450.311530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.311530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.639842 (E_RNA) where: Base-Base interactions energy: -325.626 where: short stacking energy: -122.257 Base-Backbone interact. energy: -0.032 local terms energy: -127.982148 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: 3.328 (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: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -459.795862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.795862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.066126 (E_RNA) where: Base-Base interactions energy: -342.216 where: short stacking energy: -123.741 Base-Backbone interact. energy: -0.234 local terms energy: -123.615360 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -595.236117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.236117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.326168 (E_RNA) where: Base-Base interactions energy: -433.842 where: short stacking energy: -164.990 Base-Backbone interact. energy: -0.000 local terms energy: -163.989656 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.506 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -593.209907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.209907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.461559 (E_RNA) where: Base-Base interactions energy: -428.237 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.001 local terms energy: -165.223676 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -580.144345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.144345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.211804 (E_RNA) where: Base-Base interactions energy: -422.326 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.164 local terms energy: -157.763712 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -533.111078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.111078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.448565 (E_RNA) where: Base-Base interactions energy: -387.631 where: short stacking energy: -152.604 Base-Backbone interact. energy: -0.002 local terms energy: -155.815575 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -43.793 Dist. restrs. and SS energy: 10.337 (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: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -529.876869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.876869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.452678 (E_RNA) where: Base-Base interactions energy: -394.460 where: short stacking energy: -144.343 Base-Backbone interact. energy: -0.780 local terms energy: -135.212752 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -45.723 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: 24 Temperature: 1.150000 Total energy: -489.829248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.829248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.715133 (E_RNA) where: Base-Base interactions energy: -348.606 where: short stacking energy: -131.772 Base-Backbone interact. energy: 0.430 local terms energy: -145.539697 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -485.275238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.275238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.236679 (E_RNA) where: Base-Base interactions energy: -338.976 where: short stacking energy: -122.263 Base-Backbone interact. energy: -0.047 local terms energy: -152.213365 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 5.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -473.708456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.708456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.988794 (E_RNA) where: Base-Base interactions energy: -352.648 where: short stacking energy: -132.736 Base-Backbone interact. energy: -0.169 local terms energy: -126.171826 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 5.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -468.010367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.010367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.597825 (E_RNA) where: Base-Base interactions energy: -339.219 where: short stacking energy: -124.652 Base-Backbone interact. energy: -0.468 local terms energy: -134.910316 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -391.926106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.926106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.555872 (E_RNA) where: Base-Base interactions energy: -283.520 where: short stacking energy: -109.266 Base-Backbone interact. energy: -1.570 local terms energy: -115.466029 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 8.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -589.682969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.682969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.817806 (E_RNA) where: Base-Base interactions energy: -427.668 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.001 local terms energy: -167.238449 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -589.854040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.854040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.119613 (E_RNA) where: Base-Base interactions energy: -421.948 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.003 local terms energy: -168.169049 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -575.971067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.971067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.246384 (E_RNA) where: Base-Base interactions energy: -421.085 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.002 local terms energy: -157.496377 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.337 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -548.667775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.667775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.892590 (E_RNA) where: Base-Base interactions energy: -402.637 where: short stacking energy: -145.996 Base-Backbone interact. energy: -0.668 local terms energy: -145.588067 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -43.235 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: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -531.987233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.987233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.487082 (E_RNA) where: Base-Base interactions energy: -388.683 where: short stacking energy: -156.045 Base-Backbone interact. energy: -0.964 local terms energy: -148.840980 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: 6.500 (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: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -497.452062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.452062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.095022 (E_RNA) where: Base-Base interactions energy: -364.999 where: short stacking energy: -127.245 Base-Backbone interact. energy: 1.025 local terms energy: -134.121411 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -40.272 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -494.606128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.606128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.519201 (E_RNA) where: Base-Base interactions energy: -370.979 where: short stacking energy: -139.876 Base-Backbone interact. energy: -0.042 local terms energy: -128.497644 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -494.071770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.071770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.265225 (E_RNA) where: Base-Base interactions energy: -368.151 where: short stacking energy: -135.223 Base-Backbone interact. energy: -0.455 local terms energy: -130.658789 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 5.193 (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: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -445.289296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.289296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.630173 (E_RNA) where: Base-Base interactions energy: -328.666 where: short stacking energy: -114.212 Base-Backbone interact. energy: -2.515 local terms energy: -122.448590 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -32.539 Dist. restrs. and SS energy: 8.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -381.337497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.337497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.179082 (E_RNA) where: Base-Base interactions energy: -286.959 where: short stacking energy: -106.486 Base-Backbone interact. energy: 0.002 local terms energy: -103.222689 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: 8.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -599.050638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.050638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.208339 (E_RNA) where: Base-Base interactions energy: -441.575 where: short stacking energy: -168.346 Base-Backbone interact. energy: -0.002 local terms energy: -157.631535 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -596.367844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.367844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.442626 (E_RNA) where: Base-Base interactions energy: -435.121 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.003 local terms energy: -161.971261 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -568.885002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.885002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.232822 (E_RNA) where: Base-Base interactions energy: -424.108 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.001 local terms energy: -146.237530 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -554.136362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.136362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.327366 (E_RNA) where: Base-Base interactions energy: -414.593 where: short stacking energy: -152.484 Base-Backbone interact. energy: -0.618 local terms energy: -139.116267 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -523.776662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.776662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.596322 (E_RNA) where: Base-Base interactions energy: -375.554 where: short stacking energy: -142.916 Base-Backbone interact. energy: -0.001 local terms energy: -154.465625 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 5.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -494.716918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.716918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.446281 (E_RNA) where: Base-Base interactions energy: -356.807 where: short stacking energy: -126.178 Base-Backbone interact. energy: -0.021 local terms energy: -140.618341 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -485.894588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.894588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.712522 (E_RNA) where: Base-Base interactions energy: -356.703 where: short stacking energy: -132.424 Base-Backbone interact. energy: -0.722 local terms energy: -131.287809 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -1.774 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -472.286427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.286427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.519411 (E_RNA) where: Base-Base interactions energy: -347.073 where: short stacking energy: -132.241 Base-Backbone interact. energy: -0.948 local terms energy: -133.498137 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 9.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -454.812343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.812343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.092923 (E_RNA) where: Base-Base interactions energy: -345.924 where: short stacking energy: -130.663 Base-Backbone interact. energy: -1.441 local terms energy: -113.727795 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -388.092925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.092925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.398998 (E_RNA) where: Base-Base interactions energy: -286.892 where: short stacking energy: -107.290 Base-Backbone interact. energy: 0.252 local terms energy: -107.758932 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 6.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -598.520530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.520530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.595728 (E_RNA) where: Base-Base interactions energy: -436.070 where: short stacking energy: -169.653 Base-Backbone interact. energy: -0.002 local terms energy: -162.523667 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -52.816 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -582.662961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.662961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.843000 (E_RNA) where: Base-Base interactions energy: -418.702 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.003 local terms energy: -164.471517 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -593.013974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.013974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.092578 (E_RNA) where: Base-Base interactions energy: -429.119 where: short stacking energy: -162.733 Base-Backbone interact. energy: -0.000 local terms energy: -163.973728 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -53.054 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: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -562.610669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.610669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.131306 (E_RNA) where: Base-Base interactions energy: -408.634 where: short stacking energy: -153.136 Base-Backbone interact. energy: 2.147 local terms energy: -156.643840 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -570.351473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.351473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.583858 (E_RNA) where: Base-Base interactions energy: -416.189 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.000 local terms energy: -154.393977 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -48.886 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: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -513.503891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.503891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.140780 (E_RNA) where: Base-Base interactions energy: -387.837 where: short stacking energy: -146.720 Base-Backbone interact. energy: -0.320 local terms energy: -126.983253 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -498.679751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.679751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.824070 (E_RNA) where: Base-Base interactions energy: -375.215 where: short stacking energy: -132.784 Base-Backbone interact. energy: 2.426 local terms energy: -126.034539 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -470.778444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.778444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.947552 (E_RNA) where: Base-Base interactions energy: -354.449 where: short stacking energy: -128.051 Base-Backbone interact. energy: -0.414 local terms energy: -120.083831 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -7.678 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -454.455861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.455861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.409756 (E_RNA) where: Base-Base interactions energy: -336.338 where: short stacking energy: -122.764 Base-Backbone interact. energy: -0.368 local terms energy: -121.703839 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -406.963955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.963955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.771499 (E_RNA) where: Base-Base interactions energy: -284.883 where: short stacking energy: -108.400 Base-Backbone interact. energy: -0.070 local terms energy: -125.818451 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -601.343177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.343177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.496709 (E_RNA) where: Base-Base interactions energy: -431.817 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.000 local terms energy: -169.679367 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -594.048212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.048212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.133444 (E_RNA) where: Base-Base interactions energy: -424.984 where: short stacking energy: -163.644 Base-Backbone interact. energy: -0.414 local terms energy: -169.947678 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -580.159619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.159619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.481140 (E_RNA) where: Base-Base interactions energy: -422.086 where: short stacking energy: -161.215 Base-Backbone interact. energy: -0.002 local terms energy: -158.856149 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -549.983628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.983628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.073986 (E_RNA) where: Base-Base interactions energy: -406.850 where: short stacking energy: -150.642 Base-Backbone interact. energy: -0.419 local terms energy: -142.805421 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -44.425 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -578.199390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.199390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.329911 (E_RNA) where: Base-Base interactions energy: -419.345 where: short stacking energy: -158.838 Base-Backbone interact. energy: -0.042 local terms energy: -158.942346 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -500.038940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.038940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.035296 (E_RNA) where: Base-Base interactions energy: -369.448 where: short stacking energy: -138.838 Base-Backbone interact. energy: -0.923 local terms energy: -133.664246 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -498.110473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.110473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.325699 (E_RNA) where: Base-Base interactions energy: -372.709 where: short stacking energy: -137.336 Base-Backbone interact. energy: 1.833 local terms energy: -129.449299 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -37.569 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: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -474.324519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.324519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.207049 (E_RNA) where: Base-Base interactions energy: -351.826 where: short stacking energy: -130.247 Base-Backbone interact. energy: -0.832 local terms energy: -129.548903 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 7.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -468.455851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.455851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.765585 (E_RNA) where: Base-Base interactions energy: -347.838 where: short stacking energy: -129.601 Base-Backbone interact. energy: -0.966 local terms energy: -123.961244 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -36.381 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: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -383.799381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.799381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.007108 (E_RNA) where: Base-Base interactions energy: -286.469 where: short stacking energy: -108.545 Base-Backbone interact. energy: -0.260 local terms energy: -105.277577 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -30.267 Dist. restrs. and SS energy: 8.208 (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: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -599.432395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.432395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.687212 (E_RNA) where: Base-Base interactions energy: -433.061 where: short stacking energy: -167.235 Base-Backbone interact. energy: -0.001 local terms energy: -166.624977 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -591.407815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.407815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.587319 (E_RNA) where: Base-Base interactions energy: -428.885 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.003 local terms energy: -164.283385 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -578.675979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.675979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.961400 (E_RNA) where: Base-Base interactions energy: -419.759 where: short stacking energy: -160.662 Base-Backbone interact. energy: -0.005 local terms energy: -159.197006 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -51.032 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: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -577.386090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.386090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.651530 (E_RNA) where: Base-Base interactions energy: -420.692 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.294 local terms energy: -156.912449 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -539.750867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.750867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.363774 (E_RNA) where: Base-Base interactions energy: -402.115 where: short stacking energy: -151.638 Base-Backbone interact. energy: -0.262 local terms energy: -137.987013 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -44.941 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: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -513.864704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.864704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.470103 (E_RNA) where: Base-Base interactions energy: -372.358 where: short stacking energy: -141.844 Base-Backbone interact. energy: 1.959 local terms energy: -145.071119 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -479.980384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.980384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.048851 (E_RNA) where: Base-Base interactions energy: -347.923 where: short stacking energy: -132.413 Base-Backbone interact. energy: -0.346 local terms energy: -135.780509 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -37.061 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: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -473.340441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.340441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.228989 (E_RNA) where: Base-Base interactions energy: -353.797 where: short stacking energy: -128.457 Base-Backbone interact. energy: -0.597 local terms energy: -121.835104 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 2.889 (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: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -479.388124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.388124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.511019 (E_RNA) where: Base-Base interactions energy: -351.513 where: short stacking energy: -129.790 Base-Backbone interact. energy: -1.400 local terms energy: -129.598314 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -401.169244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.169244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.531036 (E_RNA) where: Base-Base interactions energy: -290.180 where: short stacking energy: -94.345 Base-Backbone interact. energy: -0.142 local terms energy: -115.209311 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -24.951 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: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -594.194345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.194345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.688639 (E_RNA) where: Base-Base interactions energy: -428.433 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.001 local terms energy: -166.254416 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -50.158 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: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -589.076501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.076501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.175166 (E_RNA) where: Base-Base interactions energy: -429.072 where: short stacking energy: -161.676 Base-Backbone interact. energy: -0.001 local terms energy: -160.101732 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -591.212191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.212191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.396770 (E_RNA) where: Base-Base interactions energy: -424.123 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.578 local terms energy: -167.047128 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.185 (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: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -579.276467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.276467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.601021 (E_RNA) where: Base-Base interactions energy: -421.600 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.001 local terms energy: -157.999916 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -546.551456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.551456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.842375 (E_RNA) where: Base-Base interactions energy: -400.910 where: short stacking energy: -150.588 Base-Backbone interact. energy: -0.177 local terms energy: -146.755521 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -43.219 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: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -512.009815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.009815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.568778 (E_RNA) where: Base-Base interactions energy: -371.381 where: short stacking energy: -128.331 Base-Backbone interact. energy: 1.711 local terms energy: -142.898835 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -494.428397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.428397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.081867 (E_RNA) where: Base-Base interactions energy: -361.151 where: short stacking energy: -132.691 Base-Backbone interact. energy: 1.163 local terms energy: -139.094718 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -488.859818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.859818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.384158 (E_RNA) where: Base-Base interactions energy: -353.540 where: short stacking energy: -129.606 Base-Backbone interact. energy: -0.926 local terms energy: -137.917461 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -457.826018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.826018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.153834 (E_RNA) where: Base-Base interactions energy: -352.425 where: short stacking energy: -133.167 Base-Backbone interact. energy: -0.462 local terms energy: -111.267498 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 6.328 (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: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -404.284423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.284423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.358039 (E_RNA) where: Base-Base interactions energy: -290.229 where: short stacking energy: -105.074 Base-Backbone interact. energy: 1.669 local terms energy: -119.798909 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -31.762 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -599.496921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.496921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.680809 (E_RNA) where: Base-Base interactions energy: -425.746 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.000 local terms energy: -173.934237 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -53.333 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -593.719501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.719501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.931213 (E_RNA) where: Base-Base interactions energy: -426.950 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.002 local terms energy: -166.978748 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -53.538 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -588.214457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.214457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.457691 (E_RNA) where: Base-Base interactions energy: -423.085 where: short stacking energy: -160.555 Base-Backbone interact. energy: -0.002 local terms energy: -165.753000 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -577.564199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.564199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.607420 (E_RNA) where: Base-Base interactions energy: -419.159 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.000 local terms energy: -158.448580 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -536.560142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.560142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.753957 (E_RNA) where: Base-Base interactions energy: -392.729 where: short stacking energy: -145.684 Base-Backbone interact. energy: -0.368 local terms energy: -143.656780 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -514.073638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.073638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.871023 (E_RNA) where: Base-Base interactions energy: -372.394 where: short stacking energy: -131.867 Base-Backbone interact. energy: -0.254 local terms energy: -142.223566 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -37.736 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: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -480.905483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.905483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.052154 (E_RNA) where: Base-Base interactions energy: -341.489 where: short stacking energy: -132.355 Base-Backbone interact. energy: -0.714 local terms energy: -142.991135 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -465.115253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.115253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.666993 (E_RNA) where: Base-Base interactions energy: -332.469 where: short stacking energy: -123.533 Base-Backbone interact. energy: -0.687 local terms energy: -136.510962 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 4.552 (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: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -488.224166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.224166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.504427 (E_RNA) where: Base-Base interactions energy: -364.939 where: short stacking energy: -135.071 Base-Backbone interact. energy: -0.920 local terms energy: -127.644853 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 5.280 (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: 31 Temperature: 1.350000 Total energy: -376.706673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.706673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.588287 (E_RNA) where: Base-Base interactions energy: -273.514 where: short stacking energy: -92.449 Base-Backbone interact. energy: 0.394 local terms energy: -108.468759 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -609.880264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.880264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.986768 (E_RNA) where: Base-Base interactions energy: -435.767 where: short stacking energy: -169.911 Base-Backbone interact. energy: -0.122 local terms energy: -174.097657 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -51.494 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: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -591.625003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.625003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.966853 (E_RNA) where: Base-Base interactions energy: -424.229 where: short stacking energy: -163.576 Base-Backbone interact. energy: -0.005 local terms energy: -168.649448 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -587.935088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.935088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.091472 (E_RNA) where: Base-Base interactions energy: -431.239 where: short stacking energy: -161.733 Base-Backbone interact. energy: -0.000 local terms energy: -156.851638 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -572.730910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.730910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.834200 (E_RNA) where: Base-Base interactions energy: -415.762 where: short stacking energy: -156.584 Base-Backbone interact. energy: -0.001 local terms energy: -157.696163 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -539.518015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.518015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.016542 (E_RNA) where: Base-Base interactions energy: -405.995 where: short stacking energy: -150.912 Base-Backbone interact. energy: -0.544 local terms energy: -133.477451 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -509.846445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.846445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.542534 (E_RNA) where: Base-Base interactions energy: -365.119 where: short stacking energy: -141.113 Base-Backbone interact. energy: 0.707 local terms energy: -147.130879 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -483.607147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.607147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.285566 (E_RNA) where: Base-Base interactions energy: -360.491 where: short stacking energy: -139.268 Base-Backbone interact. energy: -0.446 local terms energy: -126.348497 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -40.827 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: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -487.521719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.521719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.680382 (E_RNA) where: Base-Base interactions energy: -365.423 where: short stacking energy: -131.783 Base-Backbone interact. energy: -1.359 local terms energy: -123.899051 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -408.390508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.390508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.730341 (E_RNA) where: Base-Base interactions energy: -318.917 where: short stacking energy: -106.093 Base-Backbone interact. energy: -0.438 local terms energy: -90.375815 where: bonds (distance) C4'-P energy: -6.958 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -466.451009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.451009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.936766 (E_RNA) where: Base-Base interactions energy: -357.433 where: short stacking energy: -133.812 Base-Backbone interact. energy: 0.942 local terms energy: -111.446485 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -599.273843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.273843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.296718 (E_RNA) where: Base-Base interactions energy: -431.546 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.001 local terms energy: -167.749859 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -588.165889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.165889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.263244 (E_RNA) where: Base-Base interactions energy: -429.813 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.000 local terms energy: -158.551267 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -586.694246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.694246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.912562 (E_RNA) where: Base-Base interactions energy: -429.156 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.001 local terms energy: -160.261597 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.507 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -573.796508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.796508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.265005 (E_RNA) where: Base-Base interactions energy: -410.770 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.000 local terms energy: -163.495139 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -552.016082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.016082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.430420 (E_RNA) where: Base-Base interactions energy: -402.002 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.383 local terms energy: -150.045746 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -45.393 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: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -510.414911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.414911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.498676 (E_RNA) where: Base-Base interactions energy: -376.490 where: short stacking energy: -135.634 Base-Backbone interact. energy: 1.891 local terms energy: -136.900140 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -36.523 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: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -470.870554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.870554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.395758 (E_RNA) where: Base-Base interactions energy: -351.446 where: short stacking energy: -132.032 Base-Backbone interact. energy: 2.301 local terms energy: -125.250441 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -468.345048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.345048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.104571 (E_RNA) where: Base-Base interactions energy: -342.023 where: short stacking energy: -125.633 Base-Backbone interact. energy: -0.680 local terms energy: -133.401409 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 7.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -417.471346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.471346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.123385 (E_RNA) where: Base-Base interactions energy: -318.072 where: short stacking energy: -125.050 Base-Backbone interact. energy: 5.667 local terms energy: -112.718336 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: 7.652 (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: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -471.038616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.038616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.088807 (E_RNA) where: Base-Base interactions energy: -348.023 where: short stacking energy: -128.105 Base-Backbone interact. energy: -0.634 local terms energy: -127.431375 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: 5.050 (S_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: 34 Temperature: 0.900000 Total energy: -588.940982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.940982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.035947 (E_RNA) where: Base-Base interactions energy: -433.615 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.280 local terms energy: -155.673975 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -593.264991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.264991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.465216 (E_RNA) where: Base-Base interactions energy: -434.710 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.001 local terms energy: -158.974048 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -581.417941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.417941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.724406 (E_RNA) where: Base-Base interactions energy: -421.535 where: short stacking energy: -161.406 Base-Backbone interact. energy: -0.046 local terms energy: -160.143836 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -51.017 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: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -577.637904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.637904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.742899 (E_RNA) where: Base-Base interactions energy: -416.168 where: short stacking energy: -157.678 Base-Backbone interact. energy: -0.010 local terms energy: -165.502122 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.937 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -551.381161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.381161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.729412 (E_RNA) where: Base-Base interactions energy: -410.244 where: short stacking energy: -148.901 Base-Backbone interact. energy: -0.267 local terms energy: -141.218755 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -44.203 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -525.970349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.970349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.151774 (E_RNA) where: Base-Base interactions energy: -375.855 where: short stacking energy: -142.472 Base-Backbone interact. energy: 0.167 local terms energy: -151.463446 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -478.109448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.109448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.044898 (E_RNA) where: Base-Base interactions energy: -355.341 where: short stacking energy: -130.129 Base-Backbone interact. energy: -0.612 local terms energy: -131.092079 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 8.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -481.568507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.568507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.247258 (E_RNA) where: Base-Base interactions energy: -358.634 where: short stacking energy: -133.739 Base-Backbone interact. energy: 0.968 local terms energy: -129.754321 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -473.061689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.061689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.697265 (E_RNA) where: Base-Base interactions energy: -359.634 where: short stacking energy: -128.434 Base-Backbone interact. energy: 1.253 local terms energy: -121.316467 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 6.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -418.783682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.783682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.840369 (E_RNA) where: Base-Base interactions energy: -318.687 where: short stacking energy: -109.423 Base-Backbone interact. energy: 2.006 local terms energy: -103.158733 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -24.304 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: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -586.502208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.502208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.783304 (E_RNA) where: Base-Base interactions energy: -427.358 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.000 local terms energy: -159.424709 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -49.400 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: 35 Temperature: 0.950000 Total energy: -586.186660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.186660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.325390 (E_RNA) where: Base-Base interactions energy: -425.021 where: short stacking energy: -158.375 Base-Backbone interact. energy: -0.476 local terms energy: -160.827491 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -575.764623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.764623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.854577 (E_RNA) where: Base-Base interactions energy: -415.171 where: short stacking energy: -154.938 Base-Backbone interact. energy: -0.011 local terms energy: -160.672423 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -564.974433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.974433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.323105 (E_RNA) where: Base-Base interactions energy: -409.397 where: short stacking energy: -156.009 Base-Backbone interact. energy: -0.654 local terms energy: -155.272351 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -568.483885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.483885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.057468 (E_RNA) where: Base-Base interactions energy: -421.054 where: short stacking energy: -156.894 Base-Backbone interact. energy: -0.024 local terms energy: -147.979738 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -46.496 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: 35 Temperature: 1.150000 Total energy: -511.262608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.262608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.068187 (E_RNA) where: Base-Base interactions energy: -372.240 where: short stacking energy: -129.568 Base-Backbone interact. energy: 1.682 local terms energy: -141.509930 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -37.542 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: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -480.227308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.227308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.656572 (E_RNA) where: Base-Base interactions energy: -340.442 where: short stacking energy: -123.840 Base-Backbone interact. energy: 2.624 local terms energy: -147.838101 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 5.429 (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: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -481.395909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.395909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.330080 (E_RNA) where: Base-Base interactions energy: -352.829 where: short stacking energy: -133.142 Base-Backbone interact. energy: -1.098 local terms energy: -134.402874 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 6.934 (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: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -463.100850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.100850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.320930 (E_RNA) where: Base-Base interactions energy: -335.274 where: short stacking energy: -122.146 Base-Backbone interact. energy: -1.895 local terms energy: -131.151308 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 5.220 (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: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -411.626436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.626436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.015912 (E_RNA) where: Base-Base interactions energy: -302.821 where: short stacking energy: -115.781 Base-Backbone interact. energy: 0.358 local terms energy: -113.553832 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -33.253 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -593.580494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.580494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.245265 (E_RNA) where: Base-Base interactions energy: -433.126 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.001 local terms energy: -161.118368 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -50.810 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: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -596.942592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.942592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.027815 (E_RNA) where: Base-Base interactions energy: -432.492 where: short stacking energy: -165.299 Base-Backbone interact. energy: -0.123 local terms energy: -164.891622 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -562.421112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.421112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.788816 (E_RNA) where: Base-Base interactions energy: -408.274 where: short stacking energy: -153.310 Base-Backbone interact. energy: -0.369 local terms energy: -154.145325 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -45.108 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: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -565.760088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.760088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.088734 (E_RNA) where: Base-Base interactions energy: -422.190 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.001 local terms energy: -143.897207 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -48.397 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: 36 Temperature: 1.100000 Total energy: -570.626149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.626149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.977328 (E_RNA) where: Base-Base interactions energy: -412.673 where: short stacking energy: -154.899 Base-Backbone interact. energy: -0.107 local terms energy: -158.197997 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -47.664 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: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -517.516851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.516851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.996770 (E_RNA) where: Base-Base interactions energy: -387.382 where: short stacking energy: -144.636 Base-Backbone interact. energy: -2.306 local terms energy: -128.308432 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -40.102 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: 36 Temperature: 1.200000 Total energy: -472.751807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.751807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.529174 (E_RNA) where: Base-Base interactions energy: -347.424 where: short stacking energy: -129.703 Base-Backbone interact. energy: 1.737 local terms energy: -134.173793 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 6.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -477.211881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.211881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.058699 (E_RNA) where: Base-Base interactions energy: -352.824 where: short stacking energy: -131.827 Base-Backbone interact. energy: -0.475 local terms energy: -131.760183 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 7.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -416.643287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.643287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.436037 (E_RNA) where: Base-Base interactions energy: -314.750 where: short stacking energy: -110.817 Base-Backbone interact. energy: -0.714 local terms energy: -104.972088 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -9.425 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -26.109 Dist. restrs. and SS energy: 3.793 (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: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -463.333664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.333664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.429657 (E_RNA) where: Base-Base interactions energy: -348.006 where: short stacking energy: -125.966 Base-Backbone interact. energy: 2.964 local terms energy: -119.387122 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -600.407430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.407430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.522296 (E_RNA) where: Base-Base interactions energy: -435.964 where: short stacking energy: -168.207 Base-Backbone interact. energy: -0.278 local terms energy: -164.280735 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -588.610334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.610334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.779051 (E_RNA) where: Base-Base interactions energy: -430.543 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.127 local terms energy: -158.109842 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -564.194922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.194922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.559955 (E_RNA) where: Base-Base interactions energy: -412.824 where: short stacking energy: -156.400 Base-Backbone interact. energy: -0.411 local terms energy: -151.325911 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -44.295 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -575.105687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.105687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.459354 (E_RNA) where: Base-Base interactions energy: -419.968 where: short stacking energy: -157.547 Base-Backbone interact. energy: 1.078 local terms energy: -156.569510 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -565.619832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.619832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.668765 (E_RNA) where: Base-Base interactions energy: -406.780 where: short stacking energy: -153.971 Base-Backbone interact. energy: -0.396 local terms energy: -158.493460 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -49.050 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: 37 Temperature: 1.150000 Total energy: -494.470106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.470106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.056859 (E_RNA) where: Base-Base interactions energy: -355.747 where: short stacking energy: -132.310 Base-Backbone interact. energy: 1.383 local terms energy: -147.299918 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -486.722335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.722335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.028719 (E_RNA) where: Base-Base interactions energy: -355.340 where: short stacking energy: -130.697 Base-Backbone interact. energy: -0.181 local terms energy: -133.507391 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 2.306 (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: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -466.617475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.617475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.318617 (E_RNA) where: Base-Base interactions energy: -342.742 where: short stacking energy: -138.162 Base-Backbone interact. energy: -0.637 local terms energy: -127.939470 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -38.397 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: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -404.972763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.972763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.303073 (E_RNA) where: Base-Base interactions energy: -296.241 where: short stacking energy: -108.442 Base-Backbone interact. energy: 2.890 local terms energy: -119.952945 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 8.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -448.621013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.621013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.267030 (E_RNA) where: Base-Base interactions energy: -338.039 where: short stacking energy: -118.162 Base-Backbone interact. energy: -0.691 local terms energy: -113.536774 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -600.572631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.572631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.740703 (E_RNA) where: Base-Base interactions energy: -434.447 where: short stacking energy: -164.171 Base-Backbone interact. energy: -0.001 local terms energy: -166.292094 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -52.732 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: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -595.593214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.593214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.907364 (E_RNA) where: Base-Base interactions energy: -436.762 where: short stacking energy: -168.242 Base-Backbone interact. energy: -0.001 local terms energy: -159.144244 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -587.922671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.922671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.154382 (E_RNA) where: Base-Base interactions energy: -428.996 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.001 local terms energy: -159.948879 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -556.875405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.875405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.974144 (E_RNA) where: Base-Base interactions energy: -404.836 where: short stacking energy: -154.930 Base-Backbone interact. energy: -0.614 local terms energy: -151.523927 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -44.279 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: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -578.998537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.998537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.177800 (E_RNA) where: Base-Base interactions energy: -421.234 where: short stacking energy: -164.722 Base-Backbone interact. energy: -0.001 local terms energy: -158.329344 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -510.715291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.715291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.783361 (E_RNA) where: Base-Base interactions energy: -379.089 where: short stacking energy: -141.303 Base-Backbone interact. energy: -0.795 local terms energy: -132.899416 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 2.068 (S_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: 38 Temperature: 1.200000 Total energy: -473.930536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.930536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.339570 (E_RNA) where: Base-Base interactions energy: -348.051 where: short stacking energy: -131.475 Base-Backbone interact. energy: -0.412 local terms energy: -130.876302 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -36.973 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: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -497.102879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.102879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.487836 (E_RNA) where: Base-Base interactions energy: -369.295 where: short stacking energy: -133.351 Base-Backbone interact. energy: -0.502 local terms energy: -129.690810 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -473.668894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.668894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.421963 (E_RNA) where: Base-Base interactions energy: -345.434 where: short stacking energy: -119.920 Base-Backbone interact. energy: 0.585 local terms energy: -130.573423 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -424.567915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.567915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.761023 (E_RNA) where: Base-Base interactions energy: -314.009 where: short stacking energy: -107.521 Base-Backbone interact. energy: -0.816 local terms energy: -117.936461 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -27.670 Dist. restrs. and SS energy: 8.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -601.143880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.143880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.299492 (E_RNA) where: Base-Base interactions energy: -437.877 where: short stacking energy: -170.316 Base-Backbone interact. energy: -0.003 local terms energy: -163.419920 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -587.768605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.768605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.034108 (E_RNA) where: Base-Base interactions energy: -433.094 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.041 local terms energy: -154.903642 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -583.869247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.869247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.160154 (E_RNA) where: Base-Base interactions energy: -422.401 where: short stacking energy: -163.881 Base-Backbone interact. energy: -0.001 local terms energy: -162.417075 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -580.487617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.487617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.611233 (E_RNA) where: Base-Base interactions energy: -420.966 where: short stacking energy: -159.629 Base-Backbone interact. energy: -0.005 local terms energy: -159.943767 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -554.103769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.103769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.352317 (E_RNA) where: Base-Base interactions energy: -409.627 where: short stacking energy: -154.650 Base-Backbone interact. energy: -1.240 local terms energy: -143.485316 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -494.978132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.978132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.269676 (E_RNA) where: Base-Base interactions energy: -369.204 where: short stacking energy: -138.848 Base-Backbone interact. energy: -0.232 local terms energy: -130.833278 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -490.472066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.472066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.856889 (E_RNA) where: Base-Base interactions energy: -358.249 where: short stacking energy: -133.728 Base-Backbone interact. energy: -0.651 local terms energy: -133.956456 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -41.663 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -492.718034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.718034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.929488 (E_RNA) where: Base-Base interactions energy: -364.621 where: short stacking energy: -129.234 Base-Backbone interact. energy: -0.095 local terms energy: -131.213906 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -496.568136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.568136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.775786 (E_RNA) where: Base-Base interactions energy: -372.300 where: short stacking energy: -140.265 Base-Backbone interact. energy: 1.609 local terms energy: -127.085252 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -414.608477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.608477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.637101 (E_RNA) where: Base-Base interactions energy: -306.711 where: short stacking energy: -113.787 Base-Backbone interact. energy: -0.042 local terms energy: -113.884054 where: bonds (distance) C4'-P energy: -11.586 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 6.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -597.809946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.809946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.933491 (E_RNA) where: Base-Base interactions energy: -436.428 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.008 local terms energy: -161.497353 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -50.464 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: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -589.960925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.960925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.104829 (E_RNA) where: Base-Base interactions energy: -422.709 where: short stacking energy: -157.923 Base-Backbone interact. energy: -0.004 local terms energy: -167.391974 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -585.380415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.380415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.655981 (E_RNA) where: Base-Base interactions energy: -422.814 where: short stacking energy: -165.845 Base-Backbone interact. energy: -0.004 local terms energy: -162.837658 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -576.063322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.063322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.361327 (E_RNA) where: Base-Base interactions energy: -415.367 where: short stacking energy: -158.788 Base-Backbone interact. energy: -0.000 local terms energy: -162.432460 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -559.400095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.400095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.440806 (E_RNA) where: Base-Base interactions energy: -410.813 where: short stacking energy: -156.777 Base-Backbone interact. energy: -0.178 local terms energy: -148.449698 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -524.047234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.047234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.234406 (E_RNA) where: Base-Base interactions energy: -386.086 where: short stacking energy: -146.400 Base-Backbone interact. energy: -0.285 local terms energy: -143.863091 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -518.744778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.744778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.199748 (E_RNA) where: Base-Base interactions energy: -384.428 where: short stacking energy: -138.105 Base-Backbone interact. energy: -0.146 local terms energy: -134.625388 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -39.014 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: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -483.895680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.895680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.883911 (E_RNA) where: Base-Base interactions energy: -348.850 where: short stacking energy: -128.120 Base-Backbone interact. energy: -0.418 local terms energy: -141.616093 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 6.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -478.244044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.244044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.704332 (E_RNA) where: Base-Base interactions energy: -354.209 where: short stacking energy: -135.223 Base-Backbone interact. energy: 0.969 local terms energy: -126.692946 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -379.359651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.359651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.300428 (E_RNA) where: Base-Base interactions energy: -279.611 where: short stacking energy: -96.932 Base-Backbone interact. energy: -0.019 local terms energy: -106.007598 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -26.102 Dist. restrs. and SS energy: 5.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -593.654322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.654322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.714630 (E_RNA) where: Base-Base interactions energy: -425.931 where: short stacking energy: -160.616 Base-Backbone interact. energy: -0.002 local terms energy: -167.781765 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -588.378292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.378292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.612286 (E_RNA) where: Base-Base interactions energy: -422.537 where: short stacking energy: -164.073 Base-Backbone interact. energy: 0.308 local terms energy: -166.383414 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -579.749701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.749701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.080175 (E_RNA) where: Base-Base interactions energy: -412.040 where: short stacking energy: -157.644 Base-Backbone interact. energy: -0.048 local terms energy: -167.991952 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -555.551234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.551234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.808288 (E_RNA) where: Base-Base interactions energy: -404.083 where: short stacking energy: -153.406 Base-Backbone interact. energy: -1.001 local terms energy: -150.724721 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -44.866 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: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -567.165455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.165455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.335884 (E_RNA) where: Base-Base interactions energy: -419.523 where: short stacking energy: -161.244 Base-Backbone interact. energy: -0.010 local terms energy: -150.135068 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.332 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -537.142388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.142388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.520902 (E_RNA) where: Base-Base interactions energy: -398.243 where: short stacking energy: -146.851 Base-Backbone interact. energy: 4.359 local terms energy: -143.636605 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -533.110808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.110808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.780263 (E_RNA) where: Base-Base interactions energy: -395.874 where: short stacking energy: -148.153 Base-Backbone interact. energy: -0.659 local terms energy: -137.246705 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -43.202 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: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -496.961210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.961210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.314715 (E_RNA) where: Base-Base interactions energy: -368.171 where: short stacking energy: -133.522 Base-Backbone interact. energy: -0.042 local terms energy: -129.101181 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -479.904808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.904808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.987263 (E_RNA) where: Base-Base interactions energy: -341.219 where: short stacking energy: -135.365 Base-Backbone interact. energy: -0.469 local terms energy: -147.298760 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 9.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -385.238025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.238025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.469934 (E_RNA) where: Base-Base interactions energy: -294.060 where: short stacking energy: -95.561 Base-Backbone interact. energy: 1.121 local terms energy: -99.576486 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -24.105 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -592.037119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.037119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.543398 (E_RNA) where: Base-Base interactions energy: -429.132 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.000 local terms energy: -163.410745 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -50.922 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: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -587.279311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.279311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.594800 (E_RNA) where: Base-Base interactions energy: -423.693 where: short stacking energy: -161.762 Base-Backbone interact. energy: -0.000 local terms energy: -163.901623 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -48.157 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: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -575.918044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.918044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.237376 (E_RNA) where: Base-Base interactions energy: -421.917 where: short stacking energy: -160.662 Base-Backbone interact. energy: -0.005 local terms energy: -154.315188 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -50.320 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: 42 Temperature: 1.050000 Total energy: -560.755496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.755496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.603156 (E_RNA) where: Base-Base interactions energy: -408.198 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.619 local terms energy: -152.786110 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -575.770529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.770529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.891031 (E_RNA) where: Base-Base interactions energy: -423.115 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.011 local terms energy: -152.936922 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -543.048473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.048473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.361821 (E_RNA) where: Base-Base interactions energy: -399.307 where: short stacking energy: -150.335 Base-Backbone interact. energy: -0.864 local terms energy: -143.190786 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -501.079075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.079075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.357134 (E_RNA) where: Base-Base interactions energy: -386.438 where: short stacking energy: -142.309 Base-Backbone interact. energy: -0.399 local terms energy: -114.519776 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -41.157 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: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -503.295474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.295474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.952158 (E_RNA) where: Base-Base interactions energy: -370.710 where: short stacking energy: -131.284 Base-Backbone interact. energy: 0.557 local terms energy: -133.799766 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -472.016160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.016160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.455065 (E_RNA) where: Base-Base interactions energy: -341.582 where: short stacking energy: -120.974 Base-Backbone interact. energy: -0.295 local terms energy: -132.578525 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -400.764164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.764164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.477863 (E_RNA) where: Base-Base interactions energy: -292.092 where: short stacking energy: -104.181 Base-Backbone interact. energy: 5.892 local terms energy: -121.277706 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 6.714 (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: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -604.949485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.949485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.292115 (E_RNA) where: Base-Base interactions energy: -432.253 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.002 local terms energy: -173.037863 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -50.388 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: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -581.566096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.566096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.811900 (E_RNA) where: Base-Base interactions energy: -417.206 where: short stacking energy: -157.655 Base-Backbone interact. energy: -0.021 local terms energy: -164.585067 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -49.411 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: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -590.965863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.965863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.144608 (E_RNA) where: Base-Base interactions energy: -424.567 where: short stacking energy: -163.275 Base-Backbone interact. energy: -0.002 local terms energy: -166.575706 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -575.363905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.363905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.577734 (E_RNA) where: Base-Base interactions energy: -422.234 where: short stacking energy: -160.019 Base-Backbone interact. energy: -0.001 local terms energy: -153.343059 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -547.289487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.289487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.517816 (E_RNA) where: Base-Base interactions energy: -396.586 where: short stacking energy: -147.306 Base-Backbone interact. energy: -0.420 local terms energy: -150.630275 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -537.238742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.238742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.442405 (E_RNA) where: Base-Base interactions energy: -394.298 where: short stacking energy: -151.199 Base-Backbone interact. energy: 0.186 local terms energy: -143.330360 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -528.650246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.650246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.215092 (E_RNA) where: Base-Base interactions energy: -397.295 where: short stacking energy: -149.806 Base-Backbone interact. energy: -0.186 local terms energy: -131.734207 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -480.616076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.616076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.839921 (E_RNA) where: Base-Base interactions energy: -352.629 where: short stacking energy: -133.064 Base-Backbone interact. energy: 4.965 local terms energy: -134.176136 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -41.588 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: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -462.112521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.112521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.184224 (E_RNA) where: Base-Base interactions energy: -350.660 where: short stacking energy: -136.187 Base-Backbone interact. energy: -0.664 local terms energy: -116.860208 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 6.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -400.126140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.126140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.900930 (E_RNA) where: Base-Base interactions energy: -285.352 where: short stacking energy: -96.046 Base-Backbone interact. energy: 1.248 local terms energy: -117.796909 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -23.544 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: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -598.475798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.475798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.819623 (E_RNA) where: Base-Base interactions energy: -441.218 where: short stacking energy: -167.995 Base-Backbone interact. energy: -0.001 local terms energy: -157.600694 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -588.591943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.591943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.784814 (E_RNA) where: Base-Base interactions energy: -432.069 where: short stacking energy: -168.514 Base-Backbone interact. energy: -0.001 local terms energy: -156.715375 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -581.418629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.418629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.823791 (E_RNA) where: Base-Base interactions energy: -419.603 where: short stacking energy: -158.292 Base-Backbone interact. energy: -0.001 local terms energy: -162.220256 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -573.982300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.982300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.229543 (E_RNA) where: Base-Base interactions energy: -412.921 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.290 local terms energy: -161.018503 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -544.836083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.836083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.046441 (E_RNA) where: Base-Base interactions energy: -401.924 where: short stacking energy: -152.358 Base-Backbone interact. energy: -0.334 local terms energy: -142.788188 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -523.426039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.426039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.698199 (E_RNA) where: Base-Base interactions energy: -387.539 where: short stacking energy: -138.797 Base-Backbone interact. energy: -0.228 local terms energy: -135.930872 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -493.589728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.589728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.799152 (E_RNA) where: Base-Base interactions energy: -359.556 where: short stacking energy: -141.409 Base-Backbone interact. energy: -1.198 local terms energy: -135.044946 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -515.809704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.809704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.818087 (E_RNA) where: Base-Base interactions energy: -370.441 where: short stacking energy: -138.772 Base-Backbone interact. energy: -0.649 local terms energy: -146.728546 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -484.370153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.370153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.126977 (E_RNA) where: Base-Base interactions energy: -359.938 where: short stacking energy: -133.626 Base-Backbone interact. energy: -0.148 local terms energy: -130.040928 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -381.959903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.959903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.603164 (E_RNA) where: Base-Base interactions energy: -287.475 where: short stacking energy: -103.102 Base-Backbone interact. energy: -0.729 local terms energy: -97.837684 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -23.827 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -600.695764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.695764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.854159 (E_RNA) where: Base-Base interactions energy: -431.203 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.001 local terms energy: -170.249323 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -597.365885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.365885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.435873 (E_RNA) where: Base-Base interactions energy: -431.591 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.003 local terms energy: -165.841695 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -51.967 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: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -581.768832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.768832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.868843 (E_RNA) where: Base-Base interactions energy: -422.209 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.001 local terms energy: -159.658964 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -566.281022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.281022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.399046 (E_RNA) where: Base-Base interactions energy: -411.841 where: short stacking energy: -152.321 Base-Backbone interact. energy: -0.006 local terms energy: -154.551155 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -536.973319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.973319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.215245 (E_RNA) where: Base-Base interactions energy: -398.797 where: short stacking energy: -144.982 Base-Backbone interact. energy: -0.714 local terms energy: -137.703987 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -42.707 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: 45 Temperature: 1.150000 Total energy: -493.680711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.680711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.786367 (E_RNA) where: Base-Base interactions energy: -362.484 where: short stacking energy: -136.744 Base-Backbone interact. energy: 1.499 local terms energy: -134.800943 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -528.777053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.777053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.372874 (E_RNA) where: Base-Base interactions energy: -388.285 where: short stacking energy: -144.256 Base-Backbone interact. energy: -0.208 local terms energy: -140.879199 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -486.767494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.767494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.933487 (E_RNA) where: Base-Base interactions energy: -372.533 where: short stacking energy: -131.461 Base-Backbone interact. energy: 4.245 local terms energy: -121.645519 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -492.074037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.074037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.936744 (E_RNA) where: Base-Base interactions energy: -368.002 where: short stacking energy: -135.379 Base-Backbone interact. energy: 0.828 local terms energy: -126.762316 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -378.936679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.936679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.115989 (E_RNA) where: Base-Base interactions energy: -284.724 where: short stacking energy: -106.242 Base-Backbone interact. energy: 0.075 local terms energy: -98.466587 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -25.387 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -596.273482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.273482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.551885 (E_RNA) where: Base-Base interactions energy: -429.674 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.000 local terms energy: -166.877906 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -52.466 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -595.718483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.718483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.950781 (E_RNA) where: Base-Base interactions energy: -428.656 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.001 local terms energy: -167.733864 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -590.127107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.127107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.568747 (E_RNA) where: Base-Base interactions energy: -422.976 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.000 local terms energy: -167.592906 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -575.526379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.526379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.930318 (E_RNA) where: Base-Base interactions energy: -409.708 where: short stacking energy: -160.251 Base-Backbone interact. energy: -0.002 local terms energy: -166.220846 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -554.905723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.905723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.041008 (E_RNA) where: Base-Base interactions energy: -404.818 where: short stacking energy: -151.448 Base-Backbone interact. energy: -0.427 local terms energy: -149.796350 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -522.784836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.784836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.439793 (E_RNA) where: Base-Base interactions energy: -386.225 where: short stacking energy: -146.913 Base-Backbone interact. energy: 0.506 local terms energy: -137.720380 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -42.192 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: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -527.296510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.296510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.630381 (E_RNA) where: Base-Base interactions energy: -384.599 where: short stacking energy: -141.942 Base-Backbone interact. energy: -1.073 local terms energy: -141.958534 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -45.932 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: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -469.864805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.864805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.941945 (E_RNA) where: Base-Base interactions energy: -345.314 where: short stacking energy: -125.304 Base-Backbone interact. energy: -0.156 local terms energy: -127.472735 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 3.077 (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: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -490.687692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.687692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.725826 (E_RNA) where: Base-Base interactions energy: -356.010 where: short stacking energy: -135.826 Base-Backbone interact. energy: -0.207 local terms energy: -137.508245 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -40.792 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: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -355.907846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.907846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.559478 (E_RNA) where: Base-Base interactions energy: -255.145 where: short stacking energy: -98.745 Base-Backbone interact. energy: -0.778 local terms energy: -113.636565 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -24.851 Dist. restrs. and SS energy: 13.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -600.116119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.116119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.263603 (E_RNA) where: Base-Base interactions energy: -434.775 where: short stacking energy: -164.621 Base-Backbone interact. energy: -0.003 local terms energy: -165.485850 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -589.956001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.956001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.015122 (E_RNA) where: Base-Base interactions energy: -426.697 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.002 local terms energy: -163.316522 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -579.392539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.392539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.553292 (E_RNA) where: Base-Base interactions energy: -413.811 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.017 local terms energy: -165.725539 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -562.595287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.595287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.111899 (E_RNA) where: Base-Base interactions energy: -415.858 where: short stacking energy: -156.081 Base-Backbone interact. energy: -0.004 local terms energy: -147.250521 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -51.017 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: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -539.461998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.461998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.622550 (E_RNA) where: Base-Base interactions energy: -407.425 where: short stacking energy: -149.334 Base-Backbone interact. energy: -1.046 local terms energy: -131.151652 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -44.899 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: 47 Temperature: 1.150000 Total energy: -543.008117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.008117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.080405 (E_RNA) where: Base-Base interactions energy: -397.320 where: short stacking energy: -142.990 Base-Backbone interact. energy: -0.128 local terms energy: -145.632675 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -46.623 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: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -526.247236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.247236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.621871 (E_RNA) where: Base-Base interactions energy: -386.121 where: short stacking energy: -144.737 Base-Backbone interact. energy: 1.927 local terms energy: -142.428442 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -510.027842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.027842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.470079 (E_RNA) where: Base-Base interactions energy: -388.634 where: short stacking energy: -145.470 Base-Backbone interact. energy: -0.470 local terms energy: -125.366482 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -41.409 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: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -457.792018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.792018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.130031 (E_RNA) where: Base-Base interactions energy: -343.190 where: short stacking energy: -124.089 Base-Backbone interact. energy: -0.216 local terms energy: -118.723738 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -38.906 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: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -356.394281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.394281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.339436 (E_RNA) where: Base-Base interactions energy: -261.837 where: short stacking energy: -105.720 Base-Backbone interact. energy: 1.062 local terms energy: -112.564808 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -33.492 Dist. restrs. and SS energy: 16.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -601.393214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.393214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.523753 (E_RNA) where: Base-Base interactions energy: -431.417 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.000 local terms energy: -170.106276 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -48.931 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: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -595.602610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.602610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.835674 (E_RNA) where: Base-Base interactions energy: -427.125 where: short stacking energy: -164.224 Base-Backbone interact. energy: -0.003 local terms energy: -168.707157 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -52.683 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -573.986799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.986799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.228741 (E_RNA) where: Base-Base interactions energy: -421.256 where: short stacking energy: -159.123 Base-Backbone interact. energy: -0.003 local terms energy: -153.843585 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -582.220917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.220917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.362901 (E_RNA) where: Base-Base interactions energy: -428.191 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.001 local terms energy: -154.170770 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -49.764 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: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -544.156034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.156034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.956867 (E_RNA) where: Base-Base interactions energy: -404.816 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.243 local terms energy: -139.898113 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -546.788248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.788248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.124184 (E_RNA) where: Base-Base interactions energy: -410.181 where: short stacking energy: -153.023 Base-Backbone interact. energy: -0.347 local terms energy: -136.596181 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -43.366 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: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -506.589007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.589007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.847024 (E_RNA) where: Base-Base interactions energy: -371.608 where: short stacking energy: -137.880 Base-Backbone interact. energy: 4.521 local terms energy: -140.882729 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -508.680005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.680005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.883072 (E_RNA) where: Base-Base interactions energy: -386.528 where: short stacking energy: -140.471 Base-Backbone interact. energy: -0.309 local terms energy: -122.046142 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -43.187 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: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -456.989952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.989952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.651485 (E_RNA) where: Base-Base interactions energy: -327.700 where: short stacking energy: -122.841 Base-Backbone interact. energy: -0.234 local terms energy: -135.717290 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -372.274371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.274371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.974086 (E_RNA) where: Base-Base interactions energy: -268.920 where: short stacking energy: -97.237 Base-Backbone interact. energy: -0.137 local terms energy: -109.917468 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -30.171 Dist. restrs. and SS energy: 6.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -592.476756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.476756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.693776 (E_RNA) where: Base-Base interactions energy: -427.992 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.006 local terms energy: -164.695457 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -51.521 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: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -608.447911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.447911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.518159 (E_RNA) where: Base-Base interactions energy: -434.784 where: short stacking energy: -166.234 Base-Backbone interact. energy: -0.000 local terms energy: -173.733727 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -50.068 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: 49 Temperature: 1.000000 Total energy: -587.265007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.265007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.759056 (E_RNA) where: Base-Base interactions energy: -437.663 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.005 local terms energy: -150.262672 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -567.002015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.002015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.159633 (E_RNA) where: Base-Base interactions energy: -418.266 where: short stacking energy: -152.084 Base-Backbone interact. energy: -0.575 local terms energy: -148.910189 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -552.141759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.141759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.341678 (E_RNA) where: Base-Base interactions energy: -411.295 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.475 local terms energy: -140.571644 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -558.428419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.428419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.626253 (E_RNA) where: Base-Base interactions energy: -401.439 where: short stacking energy: -150.439 Base-Backbone interact. energy: -0.658 local terms energy: -156.529283 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -495.792599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.792599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.025970 (E_RNA) where: Base-Base interactions energy: -364.351 where: short stacking energy: -137.038 Base-Backbone interact. energy: 0.645 local terms energy: -133.319921 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -498.677685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.677685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.113978 (E_RNA) where: Base-Base interactions energy: -367.455 where: short stacking energy: -138.341 Base-Backbone interact. energy: -0.507 local terms energy: -134.341106 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -455.205412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.205412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.481309 (E_RNA) where: Base-Base interactions energy: -330.167 where: short stacking energy: -129.379 Base-Backbone interact. energy: -0.100 local terms energy: -130.213912 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -36.998 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: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -364.557704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.557704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.139111 (E_RNA) where: Base-Base interactions energy: -261.794 where: short stacking energy: -80.421 Base-Backbone interact. energy: -0.433 local terms energy: -106.912002 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -19.856 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -597.591982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.591982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.593242 (E_RNA) where: Base-Base interactions energy: -428.877 where: short stacking energy: -162.654 Base-Backbone interact. energy: -0.001 local terms energy: -168.715501 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -51.090 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: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -594.959581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.959581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.341320 (E_RNA) where: Base-Base interactions energy: -422.723 where: short stacking energy: -156.760 Base-Backbone interact. energy: -0.001 local terms energy: -172.618177 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -52.809 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -577.840434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.840434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.138800 (E_RNA) where: Base-Base interactions energy: -412.124 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.000 local terms energy: -166.014707 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -583.254301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.254301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.524780 (E_RNA) where: Base-Base interactions energy: -424.577 where: short stacking energy: -164.122 Base-Backbone interact. energy: -0.003 local terms energy: -158.945110 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -560.944964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.944964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.156268 (E_RNA) where: Base-Base interactions energy: -408.803 where: short stacking energy: -153.088 Base-Backbone interact. energy: -0.651 local terms energy: -151.702547 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -548.388005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.388005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.688019 (E_RNA) where: Base-Base interactions energy: -400.504 where: short stacking energy: -144.278 Base-Backbone interact. energy: -0.624 local terms energy: -147.560154 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -47.355 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: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -515.078093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.078093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.591222 (E_RNA) where: Base-Base interactions energy: -376.489 where: short stacking energy: -139.928 Base-Backbone interact. energy: -0.557 local terms energy: -139.545734 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 1.513 (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: 50 Temperature: 1.250000 Total energy: -494.787436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.787436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.180970 (E_RNA) where: Base-Base interactions energy: -367.040 where: short stacking energy: -142.919 Base-Backbone interact. energy: -0.477 local terms energy: -130.663044 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -468.154932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.154932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.228747 (E_RNA) where: Base-Base interactions energy: -347.816 where: short stacking energy: -131.929 Base-Backbone interact. energy: -0.338 local terms energy: -124.606049 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -342.530469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.530469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.317884 (E_RNA) where: Base-Base interactions energy: -249.904 where: short stacking energy: -85.248 Base-Backbone interact. energy: 0.670 local terms energy: -98.083144 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -600.510457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.510457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.650133 (E_RNA) where: Base-Base interactions energy: -438.344 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.001 local terms energy: -162.305313 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -50.760 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: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -591.535811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.535811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.593107 (E_RNA) where: Base-Base interactions energy: -428.958 where: short stacking energy: -168.139 Base-Backbone interact. energy: -0.028 local terms energy: -162.607175 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -48.952 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: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -591.188857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.188857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.512238 (E_RNA) where: Base-Base interactions energy: -425.860 where: short stacking energy: -161.207 Base-Backbone interact. energy: -0.000 local terms energy: -165.651966 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -51.989 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: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -561.346936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.346936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.440420 (E_RNA) where: Base-Base interactions energy: -409.922 where: short stacking energy: -155.930 Base-Backbone interact. energy: -0.140 local terms energy: -151.378423 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -570.244712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.244712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.632737 (E_RNA) where: Base-Base interactions energy: -418.535 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.001 local terms energy: -152.096557 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -545.188295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.188295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.349123 (E_RNA) where: Base-Base interactions energy: -395.325 where: short stacking energy: -141.720 Base-Backbone interact. energy: -0.697 local terms energy: -149.326808 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -41.832 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: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -508.418944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.418944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.838879 (E_RNA) where: Base-Base interactions energy: -387.986 where: short stacking energy: -136.744 Base-Backbone interact. energy: -0.041 local terms energy: -120.811332 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -474.549613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.549613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.375579 (E_RNA) where: Base-Base interactions energy: -352.797 where: short stacking energy: -126.837 Base-Backbone interact. energy: -1.735 local terms energy: -123.293097 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -506.111848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.111848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.227104 (E_RNA) where: Base-Base interactions energy: -382.675 where: short stacking energy: -136.481 Base-Backbone interact. energy: -0.487 local terms energy: -128.065239 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -363.986195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.986195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.212608 (E_RNA) where: Base-Base interactions energy: -267.043 where: short stacking energy: -96.810 Base-Backbone interact. energy: -0.338 local terms energy: -103.831794 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 7.226 (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: 52 Temperature: 0.900000 Total energy: -596.699039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.699039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.088077 (E_RNA) where: Base-Base interactions energy: -433.570 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.000 local terms energy: -163.517345 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -592.184893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.184893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.548029 (E_RNA) where: Base-Base interactions energy: -429.352 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.001 local terms energy: -163.195371 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -587.002766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.002766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.060029 (E_RNA) where: Base-Base interactions energy: -425.691 where: short stacking energy: -158.581 Base-Backbone interact. energy: -0.005 local terms energy: -161.363895 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -51.661 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: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -551.349134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.349134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.826424 (E_RNA) where: Base-Base interactions energy: -403.613 where: short stacking energy: -149.067 Base-Backbone interact. energy: -0.333 local terms energy: -147.880864 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -43.980 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: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -553.360971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.360971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.952222 (E_RNA) where: Base-Base interactions energy: -412.584 where: short stacking energy: -155.157 Base-Backbone interact. energy: -0.828 local terms energy: -141.548554 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -551.845262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.845262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.132623 (E_RNA) where: Base-Base interactions energy: -408.741 where: short stacking energy: -153.073 Base-Backbone interact. energy: -0.002 local terms energy: -143.389881 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -477.127291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.127291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.514046 (E_RNA) where: Base-Base interactions energy: -355.032 where: short stacking energy: -130.061 Base-Backbone interact. energy: -0.499 local terms energy: -124.537477 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -489.423363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.423363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.187137 (E_RNA) where: Base-Base interactions energy: -367.684 where: short stacking energy: -132.026 Base-Backbone interact. energy: 0.898 local terms energy: -123.400848 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -37.748 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: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -489.111998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.111998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.816218 (E_RNA) where: Base-Base interactions energy: -366.407 where: short stacking energy: -137.084 Base-Backbone interact. energy: 1.637 local terms energy: -128.045560 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -366.020320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.020320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.086161 (E_RNA) where: Base-Base interactions energy: -263.531 where: short stacking energy: -103.550 Base-Backbone interact. energy: -0.505 local terms energy: -109.050268 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -24.457 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -601.694927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.694927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.788004 (E_RNA) where: Base-Base interactions energy: -435.267 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.000 local terms energy: -166.520911 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -590.573107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.573107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.819663 (E_RNA) where: Base-Base interactions energy: -427.526 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.002 local terms energy: -163.292491 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -593.237505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.237505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.312878 (E_RNA) where: Base-Base interactions energy: -423.261 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.001 local terms energy: -170.050951 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -567.440382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.440382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.819151 (E_RNA) where: Base-Base interactions energy: -411.993 where: short stacking energy: -152.684 Base-Backbone interact. energy: -0.100 local terms energy: -155.726698 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -550.546446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.546446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.008553 (E_RNA) where: Base-Base interactions energy: -401.496 where: short stacking energy: -150.236 Base-Backbone interact. energy: -0.207 local terms energy: -149.304887 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -45.340 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: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -550.987238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.987238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.298541 (E_RNA) where: Base-Base interactions energy: -400.726 where: short stacking energy: -150.050 Base-Backbone interact. energy: -0.238 local terms energy: -151.165173 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.311 (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: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -480.258006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.258006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.837551 (E_RNA) where: Base-Base interactions energy: -339.688 where: short stacking energy: -126.670 Base-Backbone interact. energy: -0.875 local terms energy: -147.274442 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 7.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -493.735328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.735328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.100489 (E_RNA) where: Base-Base interactions energy: -368.005 where: short stacking energy: -137.013 Base-Backbone interact. energy: -0.484 local terms energy: -127.611921 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 2.365 (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: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -471.843530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.843530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.571295 (E_RNA) where: Base-Base interactions energy: -364.950 where: short stacking energy: -133.373 Base-Backbone interact. energy: 6.345 local terms energy: -113.965859 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -35.663 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: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -355.829002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.829002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.475237 (E_RNA) where: Base-Base interactions energy: -246.861 where: short stacking energy: -94.248 Base-Backbone interact. energy: -3.278 local terms energy: -115.336349 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 9.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -594.551356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.551356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.880220 (E_RNA) where: Base-Base interactions energy: -433.892 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.004 local terms energy: -160.984207 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -598.207516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.207516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.275286 (E_RNA) where: Base-Base interactions energy: -432.079 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.001 local terms energy: -166.195251 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -51.994 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: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -592.894583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.894583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.068431 (E_RNA) where: Base-Base interactions energy: -429.116 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.001 local terms energy: -163.951815 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -558.081492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.081492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.323559 (E_RNA) where: Base-Base interactions energy: -407.838 where: short stacking energy: -155.426 Base-Backbone interact. energy: -0.138 local terms energy: -150.346884 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -564.143118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.143118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.423164 (E_RNA) where: Base-Base interactions energy: -414.623 where: short stacking energy: -154.226 Base-Backbone interact. energy: -0.004 local terms energy: -150.108600 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -548.872729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.872729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.231134 (E_RNA) where: Base-Base interactions energy: -406.028 where: short stacking energy: -149.137 Base-Backbone interact. energy: -0.161 local terms energy: -143.042141 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -44.262 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -516.091787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.091787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.839044 (E_RNA) where: Base-Base interactions energy: -381.977 where: short stacking energy: -144.757 Base-Backbone interact. energy: -0.340 local terms energy: -136.522176 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: 2.747 (S_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: 54 Temperature: 1.250000 Total energy: -474.765576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.765576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.968101 (E_RNA) where: Base-Base interactions energy: -356.540 where: short stacking energy: -133.111 Base-Backbone interact. energy: -0.354 local terms energy: -123.074191 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 5.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -465.368223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.368223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.647118 (E_RNA) where: Base-Base interactions energy: -343.390 where: short stacking energy: -121.819 Base-Backbone interact. energy: -0.136 local terms energy: -125.120667 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -374.875010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.875010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.915634 (E_RNA) where: Base-Base interactions energy: -277.601 where: short stacking energy: -104.272 Base-Backbone interact. energy: 4.298 local terms energy: -106.612523 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -27.408 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -601.168534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.168534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.496919 (E_RNA) where: Base-Base interactions energy: -432.751 where: short stacking energy: -166.716 Base-Backbone interact. energy: -0.414 local terms energy: -168.331727 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -596.405220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.405220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.651453 (E_RNA) where: Base-Base interactions energy: -430.622 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.059 local terms energy: -165.970566 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -51.401 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: 55 Temperature: 1.000000 Total energy: -589.663247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.663247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.875024 (E_RNA) where: Base-Base interactions energy: -431.339 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.002 local terms energy: -158.534804 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -561.994331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.994331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.059076 (E_RNA) where: Base-Base interactions energy: -403.102 where: short stacking energy: -151.343 Base-Backbone interact. energy: -0.562 local terms energy: -158.755921 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -565.003302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.003302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.713479 (E_RNA) where: Base-Base interactions energy: -408.195 where: short stacking energy: -155.583 Base-Backbone interact. energy: -0.002 local terms energy: -157.516525 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -50.293 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: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -544.919759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.919759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.281503 (E_RNA) where: Base-Base interactions energy: -398.703 where: short stacking energy: -145.187 Base-Backbone interact. energy: -0.943 local terms energy: -145.635614 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -495.361493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.361493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.921985 (E_RNA) where: Base-Base interactions energy: -360.421 where: short stacking energy: -132.307 Base-Backbone interact. energy: -0.675 local terms energy: -138.825940 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -454.993200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.993200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.138771 (E_RNA) where: Base-Base interactions energy: -330.363 where: short stacking energy: -122.607 Base-Backbone interact. energy: -0.253 local terms energy: -132.522586 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 8.146 (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: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -470.088208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.088208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.797619 (E_RNA) where: Base-Base interactions energy: -348.168 where: short stacking energy: -125.968 Base-Backbone interact. energy: 1.543 local terms energy: -126.172185 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -395.358560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.358560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.354438 (E_RNA) where: Base-Base interactions energy: -290.893 where: short stacking energy: -107.555 Base-Backbone interact. energy: 2.143 local terms energy: -111.603804 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -28.522 Dist. restrs. and SS energy: 4.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -596.376732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.376732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.658162 (E_RNA) where: Base-Base interactions energy: -434.505 where: short stacking energy: -164.962 Base-Backbone interact. energy: -0.003 local terms energy: -162.150274 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -588.468359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.468359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.561118 (E_RNA) where: Base-Base interactions energy: -426.088 where: short stacking energy: -164.337 Base-Backbone interact. energy: 0.977 local terms energy: -163.449905 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -50.198 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: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -586.986321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.986321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.138884 (E_RNA) where: Base-Base interactions energy: -427.792 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.000 local terms energy: -159.346272 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -49.268 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: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -564.158205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.158205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.438337 (E_RNA) where: Base-Base interactions energy: -417.414 where: short stacking energy: -156.426 Base-Backbone interact. energy: -0.320 local terms energy: -146.703920 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -571.176960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.176960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.577901 (E_RNA) where: Base-Base interactions energy: -410.817 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.002 local terms energy: -160.861778 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.401 (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: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -553.379477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.379477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.827091 (E_RNA) where: Base-Base interactions energy: -409.225 where: short stacking energy: -155.108 Base-Backbone interact. energy: -0.359 local terms energy: -144.242737 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -479.027341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.027341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.675457 (E_RNA) where: Base-Base interactions energy: -359.565 where: short stacking energy: -132.043 Base-Backbone interact. energy: -0.191 local terms energy: -122.184860 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -509.395850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.395850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.577525 (E_RNA) where: Base-Base interactions energy: -372.395 where: short stacking energy: -141.058 Base-Backbone interact. energy: 0.900 local terms energy: -141.696250 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -481.480252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.480252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.405866 (E_RNA) where: Base-Base interactions energy: -355.805 where: short stacking energy: -138.746 Base-Backbone interact. energy: 0.631 local terms energy: -129.231168 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -353.740601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.740601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.600748 (E_RNA) where: Base-Base interactions energy: -272.747 where: short stacking energy: -103.410 Base-Backbone interact. energy: 0.712 local terms energy: -98.565380 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -25.168 Dist. restrs. and SS energy: 16.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -591.638400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.638400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.825255 (E_RNA) where: Base-Base interactions energy: -427.273 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.001 local terms energy: -164.896387 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -592.512449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.512449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.612725 (E_RNA) where: Base-Base interactions energy: -432.703 where: short stacking energy: -166.782 Base-Backbone interact. energy: -0.005 local terms energy: -159.904883 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -50.714 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: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -588.397493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.397493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.531358 (E_RNA) where: Base-Base interactions energy: -428.776 where: short stacking energy: -163.058 Base-Backbone interact. energy: -0.002 local terms energy: -159.753052 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -51.840 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: 57 Temperature: 1.050000 Total energy: -581.040266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.040266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.198567 (E_RNA) where: Base-Base interactions energy: -423.603 where: short stacking energy: -156.906 Base-Backbone interact. energy: -0.011 local terms energy: -157.654234 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -566.987194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.987194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.213932 (E_RNA) where: Base-Base interactions energy: -405.798 where: short stacking energy: -150.315 Base-Backbone interact. energy: -0.160 local terms energy: -161.256501 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -489.816499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.816499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.259342 (E_RNA) where: Base-Base interactions energy: -362.299 where: short stacking energy: -134.557 Base-Backbone interact. energy: -0.317 local terms energy: -128.643423 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -36.080 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: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -546.191696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.191696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.685987 (E_RNA) where: Base-Base interactions energy: -399.846 where: short stacking energy: -153.574 Base-Backbone interact. energy: -0.243 local terms energy: -146.596696 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -500.697378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.697378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.229680 (E_RNA) where: Base-Base interactions energy: -362.221 where: short stacking energy: -138.852 Base-Backbone interact. energy: -0.762 local terms energy: -140.703727 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -465.979106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.979106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.884904 (E_RNA) where: Base-Base interactions energy: -342.113 where: short stacking energy: -127.296 Base-Backbone interact. energy: 4.055 local terms energy: -133.826470 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 5.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -364.483482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.483482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.774948 (E_RNA) where: Base-Base interactions energy: -281.080 where: short stacking energy: -102.456 Base-Backbone interact. energy: 6.301 local terms energy: -93.114796 where: bonds (distance) C4'-P energy: -7.552 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -23.274 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -607.155952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.155952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.484774 (E_RNA) where: Base-Base interactions energy: -442.816 where: short stacking energy: -169.029 Base-Backbone interact. energy: -0.000 local terms energy: -164.668817 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -595.387715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.387715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.574784 (E_RNA) where: Base-Base interactions energy: -424.272 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.004 local terms energy: -172.129731 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -53.417 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -574.175803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.175803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.431392 (E_RNA) where: Base-Base interactions energy: -420.128 where: short stacking energy: -158.216 Base-Backbone interact. energy: -0.002 local terms energy: -154.301322 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -49.528 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: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -574.489212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.489212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.688655 (E_RNA) where: Base-Base interactions energy: -419.945 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.001 local terms energy: -154.742604 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -48.719 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: 58 Temperature: 1.100000 Total energy: -555.055125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.055125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.665286 (E_RNA) where: Base-Base interactions energy: -402.771 where: short stacking energy: -147.402 Base-Backbone interact. energy: -0.325 local terms energy: -152.569214 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -479.240279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.240279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.189988 (E_RNA) where: Base-Base interactions energy: -354.231 where: short stacking energy: -138.134 Base-Backbone interact. energy: -0.047 local terms energy: -126.912360 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 1.950 (S_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: 58 Temperature: 1.200000 Total energy: -545.604851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.604851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.107582 (E_RNA) where: Base-Base interactions energy: -396.017 where: short stacking energy: -146.388 Base-Backbone interact. energy: -1.205 local terms energy: -149.375494 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -507.821834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.821834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.767180 (E_RNA) where: Base-Base interactions energy: -370.668 where: short stacking energy: -133.412 Base-Backbone interact. energy: -1.685 local terms energy: -138.413806 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 2.945 (S_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: 58 Temperature: 1.300000 Total energy: -399.979385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.979385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.675270 (E_RNA) where: Base-Base interactions energy: -294.139 where: short stacking energy: -110.585 Base-Backbone interact. energy: -0.277 local terms energy: -108.258935 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -450.287630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.287630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.291486 (E_RNA) where: Base-Base interactions energy: -330.681 where: short stacking energy: -134.574 Base-Backbone interact. energy: -0.015 local terms energy: -122.594955 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 3.004 (S_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: -603.020538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.020538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.162974 (E_RNA) where: Base-Base interactions energy: -431.401 where: short stacking energy: -166.695 Base-Backbone interact. energy: -0.041 local terms energy: -171.720794 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -49.706 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: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -593.947684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.947684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.116152 (E_RNA) where: Base-Base interactions energy: -439.254 where: short stacking energy: -169.383 Base-Backbone interact. energy: -0.001 local terms energy: -154.861184 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -49.854 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: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -591.932766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.932766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.083593 (E_RNA) where: Base-Base interactions energy: -430.659 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.078 local terms energy: -161.738034 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -553.511987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.511987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.865359 (E_RNA) where: Base-Base interactions energy: -406.875 where: short stacking energy: -154.721 Base-Backbone interact. energy: -0.043 local terms energy: -146.947209 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -45.535 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: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -573.727580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.727580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.874863 (E_RNA) where: Base-Base interactions energy: -413.834 where: short stacking energy: -159.342 Base-Backbone interact. energy: -0.005 local terms energy: -160.036260 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -52.850 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -546.698461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.698461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.158719 (E_RNA) where: Base-Base interactions energy: -395.483 where: short stacking energy: -148.732 Base-Backbone interact. energy: -0.051 local terms energy: -151.624995 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -46.141 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: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -460.957469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.957469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.638057 (E_RNA) where: Base-Base interactions energy: -332.557 where: short stacking energy: -123.554 Base-Backbone interact. energy: -0.247 local terms energy: -136.834073 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 8.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -507.932139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.932139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.908469 (E_RNA) where: Base-Base interactions energy: -380.138 where: short stacking energy: -139.025 Base-Backbone interact. energy: -1.243 local terms energy: -129.526977 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: 2.976 (S_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: -378.546200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.546200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.505566 (E_RNA) where: Base-Base interactions energy: -274.435 where: short stacking energy: -98.103 Base-Backbone interact. energy: 1.900 local terms energy: -109.970897 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -25.704 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -447.023036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.023036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.047814 (E_RNA) where: Base-Base interactions energy: -334.742 where: short stacking energy: -124.626 Base-Backbone interact. energy: -0.045 local terms energy: -116.315537 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -595.754051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.754051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.805744 (E_RNA) where: Base-Base interactions energy: -436.320 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.001 local terms energy: -159.484640 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -601.921385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.921385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.265517 (E_RNA) where: Base-Base interactions energy: -432.894 where: short stacking energy: -166.125 Base-Backbone interact. energy: -0.000 local terms energy: -169.371297 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -588.831004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.831004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.291423 (E_RNA) where: Base-Base interactions energy: -426.442 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.001 local terms energy: -163.768405 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -565.586850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.586850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.661998 (E_RNA) where: Base-Base interactions energy: -415.506 where: short stacking energy: -160.660 Base-Backbone interact. energy: -0.715 local terms energy: -149.440631 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -562.220615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.220615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.444654 (E_RNA) where: Base-Base interactions energy: -406.397 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.585 local terms energy: -155.462730 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -45.214 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: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -581.862313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.862313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.458230 (E_RNA) where: Base-Base interactions energy: -422.530 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.022 local terms energy: -159.905986 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -514.494947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.494947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.852189 (E_RNA) where: Base-Base interactions energy: -376.741 where: short stacking energy: -142.312 Base-Backbone interact. energy: -0.525 local terms energy: -139.585856 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 2.357 (S_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: 60 Temperature: 1.250000 Total energy: -457.727735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.727735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.198145 (E_RNA) where: Base-Base interactions energy: -339.013 where: short stacking energy: -125.317 Base-Backbone interact. energy: -0.992 local terms energy: -125.193515 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 7.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -447.776633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.776633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.307012 (E_RNA) where: Base-Base interactions energy: -342.463 where: short stacking energy: -132.780 Base-Backbone interact. energy: 1.089 local terms energy: -111.932708 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -32.987 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -379.497969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.497969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.905939 (E_RNA) where: Base-Base interactions energy: -280.737 where: short stacking energy: -104.028 Base-Backbone interact. energy: -1.560 local terms energy: -103.609498 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -24.641 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -600.892050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.892050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.914562 (E_RNA) where: Base-Base interactions energy: -441.971 where: short stacking energy: -169.078 Base-Backbone interact. energy: 0.268 local terms energy: -159.210845 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -589.865306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.865306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.283908 (E_RNA) where: Base-Base interactions energy: -428.728 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.001 local terms energy: -161.555033 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -591.782999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.782999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.018459 (E_RNA) where: Base-Base interactions energy: -426.772 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.123 local terms energy: -165.670739 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -557.663896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.663896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.902617 (E_RNA) where: Base-Base interactions energy: -417.102 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.004 local terms energy: -140.796121 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -44.033 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -550.412969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.412969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.271578 (E_RNA) where: Base-Base interactions energy: -399.693 where: short stacking energy: -152.943 Base-Backbone interact. energy: -0.001 local terms energy: -151.577131 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -48.101 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: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -576.093818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.093818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.573762 (E_RNA) where: Base-Base interactions energy: -409.147 where: short stacking energy: -159.487 Base-Backbone interact. energy: -0.002 local terms energy: -167.424797 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -50.408 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: 61 Temperature: 1.200000 Total energy: -512.824690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.824690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.965110 (E_RNA) where: Base-Base interactions energy: -364.856 where: short stacking energy: -136.666 Base-Backbone interact. energy: -0.336 local terms energy: -148.773188 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -470.517111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.517111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.110444 (E_RNA) where: Base-Base interactions energy: -349.389 where: short stacking energy: -137.528 Base-Backbone interact. energy: -0.384 local terms energy: -126.338139 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 5.593 (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: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -433.866482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.866482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.687719 (E_RNA) where: Base-Base interactions energy: -303.365 where: short stacking energy: -115.477 Base-Backbone interact. energy: -0.378 local terms energy: -135.945209 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -382.622718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.622718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.601096 (E_RNA) where: Base-Base interactions energy: -274.900 where: short stacking energy: -93.673 Base-Backbone interact. energy: 0.336 local terms energy: -119.685556 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 8.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.648 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -595.472407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.472407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.531008 (E_RNA) where: Base-Base interactions energy: -427.930 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.002 local terms energy: -167.598351 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -587.485224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.485224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.787425 (E_RNA) where: Base-Base interactions energy: -425.494 where: short stacking energy: -163.704 Base-Backbone interact. energy: -0.029 local terms energy: -163.965510 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -569.281211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.281211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.521659 (E_RNA) where: Base-Base interactions energy: -416.670 where: short stacking energy: -157.390 Base-Backbone interact. energy: -0.058 local terms energy: -152.793634 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -570.802257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.802257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.968109 (E_RNA) where: Base-Base interactions energy: -413.294 where: short stacking energy: -154.547 Base-Backbone interact. energy: -0.011 local terms energy: -157.663286 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -49.723 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: 62 Temperature: 1.100000 Total energy: -575.913367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.913367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.351709 (E_RNA) where: Base-Base interactions energy: -414.732 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.001 local terms energy: -161.618964 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -540.411884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.411884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.690762 (E_RNA) where: Base-Base interactions energy: -404.534 where: short stacking energy: -149.396 Base-Backbone interact. energy: -0.000 local terms energy: -136.156279 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -11.184 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -45.950 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: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -469.722990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.722990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.933809 (E_RNA) where: Base-Base interactions energy: -346.221 where: short stacking energy: -133.746 Base-Backbone interact. energy: 2.579 local terms energy: -132.292234 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 6.211 (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: 62 Temperature: 1.250000 Total energy: -513.676078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.676078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.853690 (E_RNA) where: Base-Base interactions energy: -381.806 where: short stacking energy: -149.504 Base-Backbone interact. energy: -0.419 local terms energy: -137.627809 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -451.237764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.237764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.729051 (E_RNA) where: Base-Base interactions energy: -335.225 where: short stacking energy: -122.644 Base-Backbone interact. energy: -0.017 local terms energy: -124.450515 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 6.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.964 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -326.077755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.077755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.210844 (E_RNA) where: Base-Base interactions energy: -238.047 where: short stacking energy: -78.174 Base-Backbone interact. energy: 2.524 local terms energy: -99.181346 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -23.191 Dist. restrs. and SS energy: 7.133 (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: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -596.181937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.181937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.262858 (E_RNA) where: Base-Base interactions energy: -430.728 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.001 local terms energy: -165.533852 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -583.129732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.129732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.199951 (E_RNA) where: Base-Base interactions energy: -431.405 where: short stacking energy: -165.673 Base-Backbone interact. energy: -0.290 local terms energy: -155.665922 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -590.708743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.708743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.148110 (E_RNA) where: Base-Base interactions energy: -425.971 where: short stacking energy: -163.663 Base-Backbone interact. energy: -0.001 local terms energy: -165.176183 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -50.145 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: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -576.845505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.845505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.004160 (E_RNA) where: Base-Base interactions energy: -423.258 where: short stacking energy: -161.208 Base-Backbone interact. energy: -0.001 local terms energy: -153.745149 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -569.194493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.194493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.662280 (E_RNA) where: Base-Base interactions energy: -411.838 where: short stacking energy: -154.021 Base-Backbone interact. energy: -0.001 local terms energy: -157.823861 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -493.414881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.414881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.053867 (E_RNA) where: Base-Base interactions energy: -363.346 where: short stacking energy: -135.358 Base-Backbone interact. energy: -0.557 local terms energy: -132.150915 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -556.519049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.519049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.909388 (E_RNA) where: Base-Base interactions energy: -404.701 where: short stacking energy: -149.667 Base-Backbone interact. energy: -0.002 local terms energy: -152.206208 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -47.190 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: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -495.057955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.057955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.819729 (E_RNA) where: Base-Base interactions energy: -374.728 where: short stacking energy: -134.567 Base-Backbone interact. energy: -0.458 local terms energy: -120.633156 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -41.875 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: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -421.885346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.885346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.502188 (E_RNA) where: Base-Base interactions energy: -303.446 where: short stacking energy: -119.758 Base-Backbone interact. energy: -0.336 local terms energy: -124.720688 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -361.747448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.747448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.656838 (E_RNA) where: Base-Base interactions energy: -280.298 where: short stacking energy: -104.886 Base-Backbone interact. energy: 2.524 local terms energy: -90.356172 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -24.631 Dist. restrs. and SS energy: 5.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -598.482128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.482128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.673019 (E_RNA) where: Base-Base interactions energy: -433.350 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.042 local terms energy: -165.280976 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -49.618 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: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -577.715672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.715672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.986421 (E_RNA) where: Base-Base interactions energy: -419.065 where: short stacking energy: -158.294 Base-Backbone interact. energy: -0.331 local terms energy: -159.486615 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -574.650547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.650547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.572066 (E_RNA) where: Base-Base interactions energy: -420.209 where: short stacking energy: -160.134 Base-Backbone interact. energy: -0.001 local terms energy: -156.227749 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -575.105418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.105418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.148337 (E_RNA) where: Base-Base interactions energy: -420.473 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.158 local terms energy: -155.644544 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -574.834158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.834158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.944619 (E_RNA) where: Base-Base interactions energy: -423.734 where: short stacking energy: -161.014 Base-Backbone interact. energy: -0.001 local terms energy: -151.209948 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -49.570 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: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -487.899756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.899756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.102437 (E_RNA) where: Base-Base interactions energy: -357.825 where: short stacking energy: -133.965 Base-Backbone interact. energy: 0.141 local terms energy: -135.418322 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 5.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -540.748845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.748845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.045987 (E_RNA) where: Base-Base interactions energy: -393.636 where: short stacking energy: -150.528 Base-Backbone interact. energy: -0.125 local terms energy: -147.285268 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -504.553934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.553934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.884675 (E_RNA) where: Base-Base interactions energy: -361.882 where: short stacking energy: -139.517 Base-Backbone interact. energy: -0.323 local terms energy: -146.680083 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -376.731331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.731331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.650654 (E_RNA) where: Base-Base interactions energy: -280.704 where: short stacking energy: -102.654 Base-Backbone interact. energy: 3.101 local terms energy: -109.163926 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -26.549 Dist. restrs. and SS energy: 7.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -398.008706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.008706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.045505 (E_RNA) where: Base-Base interactions energy: -305.626 where: short stacking energy: -119.674 Base-Backbone interact. energy: -0.129 local terms energy: -104.387456 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -29.503 Dist. restrs. and SS energy: 12.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -595.165086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.165086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.564278 (E_RNA) where: Base-Base interactions energy: -428.041 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.012 local terms energy: -167.511450 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -587.654326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.654326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.800753 (E_RNA) where: Base-Base interactions energy: -425.977 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.001 local terms energy: -161.823039 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -573.176215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.176215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.459899 (E_RNA) where: Base-Base interactions energy: -418.002 where: short stacking energy: -156.064 Base-Backbone interact. energy: -0.064 local terms energy: -155.393909 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -50.615 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: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -584.292773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.292773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.390074 (E_RNA) where: Base-Base interactions energy: -419.509 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.478 local terms energy: -164.403550 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -48.197 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: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -563.337992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.337992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.734669 (E_RNA) where: Base-Base interactions energy: -414.945 where: short stacking energy: -153.552 Base-Backbone interact. energy: -0.000 local terms energy: -148.789150 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -553.738661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.738661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.506405 (E_RNA) where: Base-Base interactions energy: -396.790 where: short stacking energy: -155.684 Base-Backbone interact. energy: -0.204 local terms energy: -157.512279 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -487.631614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.631614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.570881 (E_RNA) where: Base-Base interactions energy: -347.467 where: short stacking energy: -129.206 Base-Backbone interact. energy: 0.237 local terms energy: -144.341243 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -513.381104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.381104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.152639 (E_RNA) where: Base-Base interactions energy: -389.409 where: short stacking energy: -144.691 Base-Backbone interact. energy: 0.442 local terms energy: -130.185574 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -396.745262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.745262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.426799 (E_RNA) where: Base-Base interactions energy: -291.968 where: short stacking energy: -98.751 Base-Backbone interact. energy: -0.096 local terms energy: -109.363642 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -424.318620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.318620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.869464 (E_RNA) where: Base-Base interactions energy: -306.846 where: short stacking energy: -123.165 Base-Backbone interact. energy: -0.021 local terms energy: -127.002454 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 9.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -589.709827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.709827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.114352 (E_RNA) where: Base-Base interactions energy: -421.519 where: short stacking energy: -158.750 Base-Backbone interact. energy: -0.007 local terms energy: -168.588226 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -48.807 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: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -594.244901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.244901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.451308 (E_RNA) where: Base-Base interactions energy: -433.429 where: short stacking energy: -168.189 Base-Backbone interact. energy: -0.413 local terms energy: -160.610007 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -577.713292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.713292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.035299 (E_RNA) where: Base-Base interactions energy: -423.676 where: short stacking energy: -158.693 Base-Backbone interact. energy: -0.001 local terms energy: -154.358172 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -49.858 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: 66 Temperature: 1.050000 Total energy: -572.103638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.103638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.358390 (E_RNA) where: Base-Base interactions energy: -419.729 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.079 local terms energy: -152.631012 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -550.043654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.043654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.329110 (E_RNA) where: Base-Base interactions energy: -400.117 where: short stacking energy: -149.951 Base-Backbone interact. energy: -0.575 local terms energy: -149.637261 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -560.710562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.710562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.113241 (E_RNA) where: Base-Base interactions energy: -403.928 where: short stacking energy: -153.758 Base-Backbone interact. energy: -0.001 local terms energy: -157.185095 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -49.417 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: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -535.979944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.979944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.288232 (E_RNA) where: Base-Base interactions energy: -400.257 where: short stacking energy: -147.524 Base-Backbone interact. energy: 1.856 local terms energy: -137.886851 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -477.800212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.800212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.148634 (E_RNA) where: Base-Base interactions energy: -349.557 where: short stacking energy: -134.270 Base-Backbone interact. energy: -1.648 local terms energy: -131.943750 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -41.453 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: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -453.463118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.463118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.297455 (E_RNA) where: Base-Base interactions energy: -330.296 where: short stacking energy: -123.748 Base-Backbone interact. energy: -0.373 local terms energy: -126.628546 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -427.701172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.701172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.357046 (E_RNA) where: Base-Base interactions energy: -317.345 where: short stacking energy: -111.919 Base-Backbone interact. energy: 0.744 local terms energy: -112.756727 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -586.087214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.087214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.417319 (E_RNA) where: Base-Base interactions energy: -431.041 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.009 local terms energy: -155.714019 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -590.662025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.662025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.200450 (E_RNA) where: Base-Base interactions energy: -433.464 where: short stacking energy: -169.283 Base-Backbone interact. energy: -0.575 local terms energy: -157.160870 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -48.378 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: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -583.566783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.566783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.480723 (E_RNA) where: Base-Base interactions energy: -418.809 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.047 local terms energy: -165.625239 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -563.754411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.754411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.117418 (E_RNA) where: Base-Base interactions energy: -402.641 where: short stacking energy: -153.978 Base-Backbone interact. energy: -0.038 local terms energy: -163.281692 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -550.837444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.837444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.203426 (E_RNA) where: Base-Base interactions energy: -402.851 where: short stacking energy: -149.620 Base-Backbone interact. energy: -0.005 local terms energy: -148.348036 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -49.404 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: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -544.326787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.326787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.882412 (E_RNA) where: Base-Base interactions energy: -406.545 where: short stacking energy: -149.580 Base-Backbone interact. energy: -0.405 local terms energy: -137.932901 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -44.441 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: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -550.659404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.659404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.648285 (E_RNA) where: Base-Base interactions energy: -408.390 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.881 local terms energy: -142.377434 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -487.990486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.990486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.372738 (E_RNA) where: Base-Base interactions energy: -375.231 where: short stacking energy: -139.232 Base-Backbone interact. energy: -0.089 local terms energy: -118.052473 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 5.382 (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: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -452.559363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.559363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.072140 (E_RNA) where: Base-Base interactions energy: -344.112 where: short stacking energy: -131.538 Base-Backbone interact. energy: 0.454 local terms energy: -111.414043 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -30.310 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -435.048340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.048340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.649123 (E_RNA) where: Base-Base interactions energy: -322.875 where: short stacking energy: -101.969 Base-Backbone interact. energy: 4.752 local terms energy: -118.526507 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -599.376137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.376137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.513643 (E_RNA) where: Base-Base interactions energy: -435.199 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.001 local terms energy: -164.313711 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -590.139629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.139629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.258032 (E_RNA) where: Base-Base interactions energy: -428.125 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.003 local terms energy: -163.629593 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -589.671194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.671194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.091879 (E_RNA) where: Base-Base interactions energy: -434.610 where: short stacking energy: -167.523 Base-Backbone interact. energy: -0.001 local terms energy: -155.481211 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -566.703352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.703352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.111658 (E_RNA) where: Base-Base interactions energy: -410.064 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.016 local terms energy: -158.000898 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -568.856026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.856026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.905296 (E_RNA) where: Base-Base interactions energy: -423.558 where: short stacking energy: -155.948 Base-Backbone interact. energy: -0.394 local terms energy: -144.953271 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -47.187 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: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -552.053135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.053135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.378792 (E_RNA) where: Base-Base interactions energy: -409.072 where: short stacking energy: -156.415 Base-Backbone interact. energy: -0.002 local terms energy: -143.304503 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -45.528 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: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -546.767736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.767736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.533072 (E_RNA) where: Base-Base interactions energy: -408.373 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.050 local terms energy: -139.706656 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -497.677771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.677771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.255051 (E_RNA) where: Base-Base interactions energy: -367.986 where: short stacking energy: -135.596 Base-Backbone interact. energy: -0.010 local terms energy: -132.259044 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 2.577 (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: 68 Temperature: 1.300000 Total energy: -480.521482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.521482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.749244 (E_RNA) where: Base-Base interactions energy: -356.127 where: short stacking energy: -132.238 Base-Backbone interact. energy: -0.024 local terms energy: -125.598051 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -37.090 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: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -426.476028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.476028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.465653 (E_RNA) where: Base-Base interactions energy: -320.759 where: short stacking energy: -115.469 Base-Backbone interact. energy: -0.334 local terms energy: -108.418751 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 2.990 (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: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -601.094892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.094892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.234089 (E_RNA) where: Base-Base interactions energy: -434.396 where: short stacking energy: -163.798 Base-Backbone interact. energy: -0.000 local terms energy: -166.837965 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -588.075925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.075925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.141218 (E_RNA) where: Base-Base interactions energy: -427.287 where: short stacking energy: -160.556 Base-Backbone interact. energy: 0.511 local terms energy: -161.816459 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -586.443780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.443780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.842911 (E_RNA) where: Base-Base interactions energy: -430.023 where: short stacking energy: -158.048 Base-Backbone interact. energy: -0.008 local terms energy: -156.980471 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -572.068960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.068960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.422599 (E_RNA) where: Base-Base interactions energy: -419.481 where: short stacking energy: -160.582 Base-Backbone interact. energy: -0.043 local terms energy: -154.400031 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -559.529932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.529932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.819784 (E_RNA) where: Base-Base interactions energy: -405.897 where: short stacking energy: -150.980 Base-Backbone interact. energy: -0.272 local terms energy: -153.650487 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -554.978566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.978566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.240961 (E_RNA) where: Base-Base interactions energy: -421.620 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.014 local terms energy: -133.607241 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -48.908 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: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -553.731679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.731679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.025695 (E_RNA) where: Base-Base interactions energy: -402.015 where: short stacking energy: -154.011 Base-Backbone interact. energy: -0.030 local terms energy: -152.474882 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -491.349340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.349340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.536419 (E_RNA) where: Base-Base interactions energy: -376.456 where: short stacking energy: -132.635 Base-Backbone interact. energy: -0.111 local terms energy: -114.969110 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -36.091 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: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -524.015165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.015165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.579256 (E_RNA) where: Base-Base interactions energy: -398.779 where: short stacking energy: -145.928 Base-Backbone interact. energy: -0.156 local terms energy: -125.643841 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -434.682408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.682408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.656287 (E_RNA) where: Base-Base interactions energy: -307.716 where: short stacking energy: -120.698 Base-Backbone interact. energy: -0.399 local terms energy: -131.541767 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -35.158 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: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -600.484180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.484180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.639637 (E_RNA) where: Base-Base interactions energy: -433.177 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.001 local terms energy: -167.462145 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -51.140 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: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -586.536712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.536712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.665418 (E_RNA) where: Base-Base interactions energy: -428.048 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.165 local terms energy: -158.452100 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -50.203 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: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -575.618206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.618206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.827783 (E_RNA) where: Base-Base interactions energy: -420.044 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.127 local terms energy: -155.656435 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -584.479816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.479816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.636539 (E_RNA) where: Base-Base interactions energy: -427.961 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.001 local terms energy: -156.675185 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -569.397355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.397355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.778350 (E_RNA) where: Base-Base interactions energy: -413.640 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.002 local terms energy: -156.137179 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -550.826905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.826905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.094560 (E_RNA) where: Base-Base interactions energy: -403.126 where: short stacking energy: -153.817 Base-Backbone interact. energy: -0.264 local terms energy: -147.704951 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -43.716 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -549.465329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.465329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.766658 (E_RNA) where: Base-Base interactions energy: -404.817 where: short stacking energy: -154.126 Base-Backbone interact. energy: -0.013 local terms energy: -144.937588 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -46.501 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: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -475.489875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.489875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.146485 (E_RNA) where: Base-Base interactions energy: -352.124 where: short stacking energy: -131.112 Base-Backbone interact. energy: -0.286 local terms energy: -125.737168 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 2.657 (S_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: 70 Temperature: 1.300000 Total energy: -548.531475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.531475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.143315 (E_RNA) where: Base-Base interactions energy: -405.721 where: short stacking energy: -159.599 Base-Backbone interact. energy: -0.003 local terms energy: -143.418504 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -434.184087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.184087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.811999 (E_RNA) where: Base-Base interactions energy: -332.819 where: short stacking energy: -126.855 Base-Backbone interact. energy: 1.458 local terms energy: -105.451466 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -13.418 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -33.716 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: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -597.699796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.699796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.942083 (E_RNA) where: Base-Base interactions energy: -431.708 where: short stacking energy: -168.525 Base-Backbone interact. energy: -0.001 local terms energy: -166.233263 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -595.502436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.502436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.768145 (E_RNA) where: Base-Base interactions energy: -429.669 where: short stacking energy: -160.873 Base-Backbone interact. energy: -0.285 local terms energy: -165.814276 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -582.048883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.048883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.221031 (E_RNA) where: Base-Base interactions energy: -422.542 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.005 local terms energy: -159.786772 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -583.529193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.529193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.802843 (E_RNA) where: Base-Base interactions energy: -430.930 where: short stacking energy: -161.431 Base-Backbone interact. energy: -0.172 local terms energy: -152.700357 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -569.545454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.545454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.301332 (E_RNA) where: Base-Base interactions energy: -414.414 where: short stacking energy: -158.297 Base-Backbone interact. energy: -0.001 local terms energy: -155.886282 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -48.310 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: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -552.335716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.335716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.995822 (E_RNA) where: Base-Base interactions energy: -400.377 where: short stacking energy: -151.320 Base-Backbone interact. energy: -0.246 local terms energy: -152.372416 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -44.021 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: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -565.932247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.932247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.423590 (E_RNA) where: Base-Base interactions energy: -418.909 where: short stacking energy: -159.626 Base-Backbone interact. energy: -0.001 local terms energy: -149.165006 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -550.237045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.237045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.421559 (E_RNA) where: Base-Base interactions energy: -402.923 where: short stacking energy: -148.681 Base-Backbone interact. energy: 0.249 local terms energy: -147.748403 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -49.772 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: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -483.276976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.276976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.992469 (E_RNA) where: Base-Base interactions energy: -360.605 where: short stacking energy: -137.460 Base-Backbone interact. energy: -0.158 local terms energy: -125.037588 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -454.990488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.990488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.697234 (E_RNA) where: Base-Base interactions energy: -330.066 where: short stacking energy: -123.249 Base-Backbone interact. energy: -0.215 local terms energy: -127.416668 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -34.686 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: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -599.973826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.973826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.262617 (E_RNA) where: Base-Base interactions energy: -433.644 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.001 local terms energy: -166.617355 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -597.628366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.628366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.974960 (E_RNA) where: Base-Base interactions energy: -432.238 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.000 local terms energy: -165.736934 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -578.196020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.196020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.522612 (E_RNA) where: Base-Base interactions energy: -419.007 where: short stacking energy: -152.720 Base-Backbone interact. energy: -0.003 local terms energy: -159.512843 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -48.411 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: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -577.636025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.636025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.831692 (E_RNA) where: Base-Base interactions energy: -425.739 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.001 local terms energy: -152.091553 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -553.612715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.612715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.795234 (E_RNA) where: Base-Base interactions energy: -411.846 where: short stacking energy: -151.473 Base-Backbone interact. energy: -0.639 local terms energy: -141.309879 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -42.182 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: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -558.000521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.000521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.308931 (E_RNA) where: Base-Base interactions energy: -407.814 where: short stacking energy: -155.116 Base-Backbone interact. energy: -0.197 local terms energy: -150.298829 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -556.386060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.386060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.621927 (E_RNA) where: Base-Base interactions energy: -409.011 where: short stacking energy: -161.538 Base-Backbone interact. energy: -0.003 local terms energy: -148.027532 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -543.021167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.021167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.349553 (E_RNA) where: Base-Base interactions energy: -395.091 where: short stacking energy: -149.995 Base-Backbone interact. energy: -0.041 local terms energy: -148.217372 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -47.040 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: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -462.045796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.045796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.703467 (E_RNA) where: Base-Base interactions energy: -335.887 where: short stacking energy: -127.767 Base-Backbone interact. energy: -0.053 local terms energy: -132.947458 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.184 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -467.435178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.435178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.453364 (E_RNA) where: Base-Base interactions energy: -349.118 where: short stacking energy: -126.110 Base-Backbone interact. energy: 0.484 local terms energy: -120.774610 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -597.363963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.363963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.431649 (E_RNA) where: Base-Base interactions energy: -436.392 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.001 local terms energy: -161.038955 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -593.286015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.286015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.936491 (E_RNA) where: Base-Base interactions energy: -425.139 where: short stacking energy: -165.960 Base-Backbone interact. energy: -0.165 local terms energy: -168.632605 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -51.782 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: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -579.859121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.859121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.298576 (E_RNA) where: Base-Base interactions energy: -422.167 where: short stacking energy: -160.001 Base-Backbone interact. energy: -0.001 local terms energy: -158.130409 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -50.176 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: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -563.636408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.636408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.756606 (E_RNA) where: Base-Base interactions energy: -411.829 where: short stacking energy: -158.146 Base-Backbone interact. energy: -0.256 local terms energy: -152.536182 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -576.264133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.264133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.406525 (E_RNA) where: Base-Base interactions energy: -421.252 where: short stacking energy: -159.150 Base-Backbone interact. energy: -0.001 local terms energy: -155.154224 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -571.985286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.985286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.036996 (E_RNA) where: Base-Base interactions energy: -415.193 where: short stacking energy: -160.030 Base-Backbone interact. energy: -0.005 local terms energy: -156.839346 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -559.691423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.691423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.187434 (E_RNA) where: Base-Base interactions energy: -414.019 where: short stacking energy: -158.839 Base-Backbone interact. energy: -0.001 local terms energy: -146.167255 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -554.413178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.413178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.682104 (E_RNA) where: Base-Base interactions energy: -406.074 where: short stacking energy: -157.806 Base-Backbone interact. energy: -0.004 local terms energy: -148.603832 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -471.333427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.333427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.866352 (E_RNA) where: Base-Base interactions energy: -342.780 where: short stacking energy: -126.591 Base-Backbone interact. energy: -0.962 local terms energy: -129.405042 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -488.648571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.648571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.500360 (E_RNA) where: Base-Base interactions energy: -359.661 where: short stacking energy: -134.808 Base-Backbone interact. energy: -0.495 local terms energy: -130.344737 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -603.285573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.285573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.298878 (E_RNA) where: Base-Base interactions energy: -436.831 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.041 local terms energy: -166.426634 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -589.013724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.013724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.338136 (E_RNA) where: Base-Base interactions energy: -425.122 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.000 local terms energy: -164.215633 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -571.514360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.514360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.861550 (E_RNA) where: Base-Base interactions energy: -417.706 where: short stacking energy: -154.859 Base-Backbone interact. energy: -0.251 local terms energy: -154.767324 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -574.992185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.992185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.440442 (E_RNA) where: Base-Base interactions energy: -422.170 where: short stacking energy: -164.660 Base-Backbone interact. energy: 1.901 local terms energy: -155.171626 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -48.517 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: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -570.399658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.399658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.690307 (E_RNA) where: Base-Base interactions energy: -416.771 where: short stacking energy: -158.420 Base-Backbone interact. energy: -0.280 local terms energy: -154.143738 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -562.980393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.980393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.515241 (E_RNA) where: Base-Base interactions energy: -409.134 where: short stacking energy: -155.006 Base-Backbone interact. energy: 2.242 local terms energy: -156.622501 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -559.125097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.125097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.665815 (E_RNA) where: Base-Base interactions energy: -399.920 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.002 local terms energy: -159.743423 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -550.893805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.893805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.370702 (E_RNA) where: Base-Base interactions energy: -402.235 where: short stacking energy: -153.390 Base-Backbone interact. energy: -0.034 local terms energy: -149.101047 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -47.903 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: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -492.489509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.489509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.063866 (E_RNA) where: Base-Base interactions energy: -354.108 where: short stacking energy: -131.875 Base-Backbone interact. energy: -0.601 local terms energy: -145.354915 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 7.574 (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: 74 Temperature: 1.350000 Total energy: -460.616888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.616888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.922246 (E_RNA) where: Base-Base interactions energy: -334.794 where: short stacking energy: -122.456 Base-Backbone interact. energy: 0.097 local terms energy: -129.225302 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: 3.305 (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: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -598.540125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.540125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.670386 (E_RNA) where: Base-Base interactions energy: -437.336 where: short stacking energy: -168.127 Base-Backbone interact. energy: -0.001 local terms energy: -161.333858 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -51.724 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: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -581.539265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.539265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.832132 (E_RNA) where: Base-Base interactions energy: -420.948 where: short stacking energy: -156.444 Base-Backbone interact. energy: -0.122 local terms energy: -161.304710 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -580.539369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.539369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.766742 (E_RNA) where: Base-Base interactions energy: -417.034 where: short stacking energy: -153.739 Base-Backbone interact. energy: -0.000 local terms energy: -163.732810 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -576.938743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.938743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.958463 (E_RNA) where: Base-Base interactions energy: -421.915 where: short stacking energy: -158.073 Base-Backbone interact. energy: 0.013 local terms energy: -155.055917 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -567.889499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.889499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.309032 (E_RNA) where: Base-Base interactions energy: -408.951 where: short stacking energy: -157.412 Base-Backbone interact. energy: -0.002 local terms energy: -159.356281 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -47.421 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: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -560.914236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.914236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.961725 (E_RNA) where: Base-Base interactions energy: -417.612 where: short stacking energy: -150.930 Base-Backbone interact. energy: -0.001 local terms energy: -143.348643 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -548.759792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.759792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.067344 (E_RNA) where: Base-Base interactions energy: -408.025 where: short stacking energy: -160.073 Base-Backbone interact. energy: -0.128 local terms energy: -140.913846 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -48.436 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: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -566.509784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.509784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.058177 (E_RNA) where: Base-Base interactions energy: -413.986 where: short stacking energy: -155.790 Base-Backbone interact. energy: -0.001 local terms energy: -153.071144 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -50.933 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: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -478.459918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.459918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.418424 (E_RNA) where: Base-Base interactions energy: -363.042 where: short stacking energy: -132.151 Base-Backbone interact. energy: -0.399 local terms energy: -117.977396 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -462.343514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.343514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.580003 (E_RNA) where: Base-Base interactions energy: -346.777 where: short stacking energy: -139.117 Base-Backbone interact. energy: -0.661 local terms energy: -120.995163 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -578.805124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.805124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.207428 (E_RNA) where: Base-Base interactions energy: -418.741 where: short stacking energy: -160.290 Base-Backbone interact. energy: -0.588 local terms energy: -159.879102 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -45.046 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: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -590.439326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.439326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.540525 (E_RNA) where: Base-Base interactions energy: -424.157 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.241 local terms energy: -166.142670 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -50.897 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: 76 Temperature: 1.000000 Total energy: -581.801635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.801635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.152359 (E_RNA) where: Base-Base interactions energy: -423.667 where: short stacking energy: -161.234 Base-Backbone interact. energy: -0.025 local terms energy: -159.881865 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -583.040872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.040872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.116531 (E_RNA) where: Base-Base interactions energy: -423.612 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.001 local terms energy: -159.503595 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -571.039945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.039945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.441867 (E_RNA) where: Base-Base interactions energy: -418.609 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.002 local terms energy: -152.831328 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -50.402 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: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -562.097306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.097306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.521402 (E_RNA) where: Base-Base interactions energy: -408.971 where: short stacking energy: -152.219 Base-Backbone interact. energy: -0.044 local terms energy: -153.506914 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -566.809928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.809928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.067998 (E_RNA) where: Base-Base interactions energy: -418.833 where: short stacking energy: -159.328 Base-Backbone interact. energy: -0.001 local terms energy: -148.234206 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -51.865 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: 76 Temperature: 1.250000 Total energy: -547.032124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.032124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.170162 (E_RNA) where: Base-Base interactions energy: -397.319 where: short stacking energy: -147.247 Base-Backbone interact. energy: -0.001 local terms energy: -149.850126 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -486.672764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.672764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.107731 (E_RNA) where: Base-Base interactions energy: -353.631 where: short stacking energy: -130.709 Base-Backbone interact. energy: -1.074 local terms energy: -133.402383 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -39.725 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: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -459.795562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.795562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.708436 (E_RNA) where: Base-Base interactions energy: -344.487 where: short stacking energy: -125.087 Base-Backbone interact. energy: 2.474 local terms energy: -119.695577 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -578.374904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.374904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.589575 (E_RNA) where: Base-Base interactions energy: -429.177 where: short stacking energy: -159.607 Base-Backbone interact. energy: -0.134 local terms energy: -149.278632 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -43.211 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: 77 Temperature: 0.950000 Total energy: -594.097506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.097506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.247311 (E_RNA) where: Base-Base interactions energy: -434.327 where: short stacking energy: -167.427 Base-Backbone interact. energy: -0.002 local terms energy: -159.918702 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -584.164244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.164244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.360890 (E_RNA) where: Base-Base interactions energy: -425.977 where: short stacking energy: -164.307 Base-Backbone interact. energy: -0.214 local terms energy: -158.170283 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -50.873 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: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -566.785535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.785535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.866233 (E_RNA) where: Base-Base interactions energy: -419.521 where: short stacking energy: -154.336 Base-Backbone interact. energy: -0.000 local terms energy: -147.344733 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -568.654302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.654302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.797993 (E_RNA) where: Base-Base interactions energy: -421.675 where: short stacking energy: -158.027 Base-Backbone interact. energy: -0.000 local terms energy: -147.122268 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -566.537826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.537826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.742803 (E_RNA) where: Base-Base interactions energy: -412.452 where: short stacking energy: -157.585 Base-Backbone interact. energy: -0.000 local terms energy: -154.290462 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -48.031 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: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -558.892302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.892302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.295991 (E_RNA) where: Base-Base interactions energy: -405.588 where: short stacking energy: -152.579 Base-Backbone interact. energy: -0.000 local terms energy: -153.707384 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -50.588 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: 77 Temperature: 1.250000 Total energy: -549.287515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.287515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.874563 (E_RNA) where: Base-Base interactions energy: -417.444 where: short stacking energy: -159.417 Base-Backbone interact. energy: -0.009 local terms energy: -133.684866 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -490.649844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.649844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.425385 (E_RNA) where: Base-Base interactions energy: -368.195 where: short stacking energy: -130.230 Base-Backbone interact. energy: 4.205 local terms energy: -128.435912 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -445.550601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.550601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.926167 (E_RNA) where: Base-Base interactions energy: -350.829 where: short stacking energy: -128.340 Base-Backbone interact. energy: 5.183 local terms energy: -108.279578 where: bonds (distance) C4'-P energy: -10.975 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 8.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -580.507817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.507817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.672379 (E_RNA) where: Base-Base interactions energy: -416.210 where: short stacking energy: -156.481 Base-Backbone interact. energy: -0.002 local terms energy: -165.404660 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -590.839695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.839695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.908723 (E_RNA) where: Base-Base interactions energy: -434.184 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.001 local terms energy: -156.961149 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -582.897365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.897365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.152475 (E_RNA) where: Base-Base interactions energy: -426.500 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.002 local terms energy: -156.651261 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -47.760 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: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -568.416540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.416540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.427390 (E_RNA) where: Base-Base interactions energy: -420.013 where: short stacking energy: -154.851 Base-Backbone interact. energy: -0.001 local terms energy: -148.412915 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -48.573 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: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -570.396255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.396255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.821141 (E_RNA) where: Base-Base interactions energy: -428.639 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.023 local terms energy: -142.158828 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -576.121375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.121375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.460240 (E_RNA) where: Base-Base interactions energy: -415.570 where: short stacking energy: -156.684 Base-Backbone interact. energy: -0.000 local terms energy: -160.889597 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -50.417 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: 78 Temperature: 1.200000 Total energy: -544.885564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.885564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.924401 (E_RNA) where: Base-Base interactions energy: -406.011 where: short stacking energy: -153.196 Base-Backbone interact. energy: -0.043 local terms energy: -143.502246 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.633 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -551.153351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.153351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.611423 (E_RNA) where: Base-Base interactions energy: -406.326 where: short stacking energy: -150.831 Base-Backbone interact. energy: -0.006 local terms energy: -145.279998 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -47.313 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: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -473.178269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.178269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.505921 (E_RNA) where: Base-Base interactions energy: -348.201 where: short stacking energy: -123.276 Base-Backbone interact. energy: -1.117 local terms energy: -126.187242 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -443.184840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.184840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.861463 (E_RNA) where: Base-Base interactions energy: -331.598 where: short stacking energy: -119.073 Base-Backbone interact. energy: 0.298 local terms energy: -113.799544 where: bonds (distance) C4'-P energy: -8.343 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -581.992079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.992079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.104629 (E_RNA) where: Base-Base interactions energy: -425.365 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.013 local terms energy: -158.085214 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -594.032161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.032161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.174265 (E_RNA) where: Base-Base interactions energy: -429.555 where: short stacking energy: -168.608 Base-Backbone interact. energy: -0.294 local terms energy: -164.325967 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -590.882293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.882293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.166486 (E_RNA) where: Base-Base interactions energy: -423.320 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.004 local terms energy: -167.842291 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -50.385 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: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -576.044926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.044926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.421880 (E_RNA) where: Base-Base interactions energy: -421.901 where: short stacking energy: -157.144 Base-Backbone interact. energy: -0.002 local terms energy: -154.519239 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -572.912879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.912879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.018944 (E_RNA) where: Base-Base interactions energy: -424.624 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.002 local terms energy: -148.393540 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -566.625039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.625039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.846210 (E_RNA) where: Base-Base interactions energy: -433.658 where: short stacking energy: -168.501 Base-Backbone interact. energy: -0.001 local terms energy: -133.187047 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -560.510800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.510800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.022566 (E_RNA) where: Base-Base interactions energy: -414.685 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.070 local terms energy: -146.267973 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -49.778 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: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -536.422075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.422075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.806629 (E_RNA) where: Base-Base interactions energy: -402.979 where: short stacking energy: -154.179 Base-Backbone interact. energy: 0.175 local terms energy: -134.002270 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -45.854 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: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -490.602204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.602204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.858833 (E_RNA) where: Base-Base interactions energy: -367.523 where: short stacking energy: -143.893 Base-Backbone interact. energy: -0.449 local terms energy: -126.886384 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 4.257 (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: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -466.101436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.101436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.729778 (E_RNA) where: Base-Base interactions energy: -342.032 where: short stacking energy: -126.138 Base-Backbone interact. energy: 0.055 local terms energy: -127.485247 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -598.690426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.690426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.828327 (E_RNA) where: Base-Base interactions energy: -429.123 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.001 local terms energy: -169.704634 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -51.409 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: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -574.193376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.193376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.408857 (E_RNA) where: Base-Base interactions energy: -413.138 where: short stacking energy: -153.648 Base-Backbone interact. energy: -0.007 local terms energy: -161.264011 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -44.238 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: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -580.858516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.858516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.052594 (E_RNA) where: Base-Base interactions energy: -426.896 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.001 local terms energy: -154.155934 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -47.410 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: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -576.905503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.905503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.178718 (E_RNA) where: Base-Base interactions energy: -420.546 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.001 local terms energy: -156.631649 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -570.983774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.983774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.283762 (E_RNA) where: Base-Base interactions energy: -410.864 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.001 local terms energy: -160.418707 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -49.243 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: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -567.184575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.184575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.333108 (E_RNA) where: Base-Base interactions energy: -416.267 where: short stacking energy: -159.297 Base-Backbone interact. energy: -0.002 local terms energy: -151.064294 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -50.223 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: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -556.614037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.614037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.145948 (E_RNA) where: Base-Base interactions energy: -407.066 where: short stacking energy: -152.511 Base-Backbone interact. energy: -0.001 local terms energy: -150.079291 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -49.428 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: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -548.180832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.180832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.480866 (E_RNA) where: Base-Base interactions energy: -393.717 where: short stacking energy: -146.273 Base-Backbone interact. energy: -0.123 local terms energy: -154.640373 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -469.874304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.874304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.280925 (E_RNA) where: Base-Base interactions energy: -346.445 where: short stacking energy: -126.477 Base-Backbone interact. energy: 2.244 local terms energy: -130.079377 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -29.555 Dist. restrs. and SS energy: 4.407 (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: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -461.403767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.403767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.484124 (E_RNA) where: Base-Base interactions energy: -334.737 where: short stacking energy: -125.279 Base-Backbone interact. energy: 1.590 local terms energy: -130.278022 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -598.484738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.484738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.614246 (E_RNA) where: Base-Base interactions energy: -431.602 where: short stacking energy: -170.222 Base-Backbone interact. energy: -0.000 local terms energy: -167.055477 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -584.364031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.364031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.492208 (E_RNA) where: Base-Base interactions energy: -431.626 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.001 local terms energy: -152.865366 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -48.404 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: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -567.188703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.188703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.458218 (E_RNA) where: Base-Base interactions energy: -413.348 where: short stacking energy: -154.121 Base-Backbone interact. energy: -0.159 local terms energy: -153.951163 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -581.290658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.290658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.500695 (E_RNA) where: Base-Base interactions energy: -423.289 where: short stacking energy: -155.996 Base-Backbone interact. energy: -0.000 local terms energy: -158.211152 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -569.079635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.079635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.549558 (E_RNA) where: Base-Base interactions energy: -406.189 where: short stacking energy: -154.836 Base-Backbone interact. energy: -0.216 local terms energy: -163.144146 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -572.181138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.181138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.502577 (E_RNA) where: Base-Base interactions energy: -426.337 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.001 local terms energy: -146.164592 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -554.423939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.423939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.718331 (E_RNA) where: Base-Base interactions energy: -410.915 where: short stacking energy: -151.795 Base-Backbone interact. energy: -0.002 local terms energy: -143.801055 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -49.419 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: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -534.243591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.243591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.547779 (E_RNA) where: Base-Base interactions energy: -402.664 where: short stacking energy: -148.344 Base-Backbone interact. energy: -0.002 local terms energy: -131.881999 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -500.038885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.038885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.524238 (E_RNA) where: Base-Base interactions energy: -367.260 where: short stacking energy: -132.687 Base-Backbone interact. energy: 1.844 local terms energy: -135.108544 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -465.970216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.970216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.584990 (E_RNA) where: Base-Base interactions energy: -332.321 where: short stacking energy: -121.682 Base-Backbone interact. energy: -0.037 local terms energy: -135.227693 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -35.944 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: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -600.122286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.122286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.494395 (E_RNA) where: Base-Base interactions energy: -430.401 where: short stacking energy: -165.632 Base-Backbone interact. energy: -0.163 local terms energy: -169.962525 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -581.935156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.935156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.367414 (E_RNA) where: Base-Base interactions energy: -427.834 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.001 local terms energy: -154.532406 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -584.845893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.845893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.245889 (E_RNA) where: Base-Base interactions energy: -424.942 where: short stacking energy: -159.448 Base-Backbone interact. energy: -0.001 local terms energy: -160.302259 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -51.039 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: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -568.299274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.299274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.339164 (E_RNA) where: Base-Base interactions energy: -410.708 where: short stacking energy: -153.720 Base-Backbone interact. energy: -0.043 local terms energy: -157.588361 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -43.804 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: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -573.246892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.246892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.520221 (E_RNA) where: Base-Base interactions energy: -413.972 where: short stacking energy: -152.976 Base-Backbone interact. energy: -0.577 local terms energy: -159.140608 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.273 (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: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -556.373847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.373847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.712336 (E_RNA) where: Base-Base interactions energy: -410.439 where: short stacking energy: -151.181 Base-Backbone interact. energy: -0.041 local terms energy: -146.231686 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -48.738 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: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -563.684435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.684435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.347995 (E_RNA) where: Base-Base interactions energy: -416.864 where: short stacking energy: -160.257 Base-Backbone interact. energy: -0.003 local terms energy: -147.480366 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -534.338133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.338133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.789644 (E_RNA) where: Base-Base interactions energy: -405.880 where: short stacking energy: -155.788 Base-Backbone interact. energy: -0.172 local terms energy: -131.076757 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -12.661 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.338 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -507.187333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.187333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.686034 (E_RNA) where: Base-Base interactions energy: -379.120 where: short stacking energy: -137.814 Base-Backbone interact. energy: -0.686 local terms energy: -127.880361 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -36.419 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: 82 Temperature: 1.350000 Total energy: -466.327223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.327223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.806684 (E_RNA) where: Base-Base interactions energy: -337.741 where: short stacking energy: -126.951 Base-Backbone interact. energy: -0.729 local terms energy: -132.910396 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -603.456142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.456142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.538751 (E_RNA) where: Base-Base interactions energy: -435.466 where: short stacking energy: -170.076 Base-Backbone interact. energy: -0.006 local terms energy: -168.066106 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -50.794 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: 83 Temperature: 0.950000 Total energy: -590.499752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.499752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.719294 (E_RNA) where: Base-Base interactions energy: -429.367 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.004 local terms energy: -161.348157 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -586.066616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.066616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.260490 (E_RNA) where: Base-Base interactions energy: -426.980 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.003 local terms energy: -159.276769 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -50.322 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: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -591.924605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.924605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.028677 (E_RNA) where: Base-Base interactions energy: -433.651 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.000 local terms energy: -159.849144 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -562.688357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.688357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.999171 (E_RNA) where: Base-Base interactions energy: -410.558 where: short stacking energy: -149.945 Base-Backbone interact. energy: -0.335 local terms energy: -152.105773 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -47.046 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: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -564.017472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.017472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.463700 (E_RNA) where: Base-Base interactions energy: -408.059 where: short stacking energy: -153.694 Base-Backbone interact. energy: -0.050 local terms energy: -156.353869 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -553.088586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.088586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.258083 (E_RNA) where: Base-Base interactions energy: -407.318 where: short stacking energy: -150.208 Base-Backbone interact. energy: -0.003 local terms energy: -145.937107 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -47.187 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: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -546.710032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.710032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.258035 (E_RNA) where: Base-Base interactions energy: -394.425 where: short stacking energy: -145.405 Base-Backbone interact. energy: 0.461 local terms energy: -153.293271 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -49.751 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: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -493.093191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.093191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.151984 (E_RNA) where: Base-Base interactions energy: -356.235 where: short stacking energy: -129.773 Base-Backbone interact. energy: -0.927 local terms energy: -137.989738 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -472.214927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.214927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.997635 (E_RNA) where: Base-Base interactions energy: -349.085 where: short stacking energy: -127.934 Base-Backbone interact. energy: 1.330 local terms energy: -125.242703 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -592.855533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.855533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.050983 (E_RNA) where: Base-Base interactions energy: -432.619 where: short stacking energy: -166.913 Base-Backbone interact. energy: -0.122 local terms energy: -160.309316 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -48.435 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: 84 Temperature: 0.950000 Total energy: -595.837417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.837417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.010719 (E_RNA) where: Base-Base interactions energy: -428.779 where: short stacking energy: -161.630 Base-Backbone interact. energy: -0.006 local terms energy: -167.226085 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -49.182 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: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -576.795626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.795626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.929401 (E_RNA) where: Base-Base interactions energy: -416.219 where: short stacking energy: -155.396 Base-Backbone interact. energy: -0.003 local terms energy: -160.707455 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -50.710 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: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -579.758328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.758328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.944212 (E_RNA) where: Base-Base interactions energy: -420.082 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.007 local terms energy: -159.855709 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -579.192590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.192590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.326352 (E_RNA) where: Base-Base interactions energy: -427.960 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.001 local terms energy: -151.365309 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -553.200239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.200239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.870367 (E_RNA) where: Base-Base interactions energy: -398.247 where: short stacking energy: -151.269 Base-Backbone interact. energy: -0.002 local terms energy: -155.621679 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -551.325044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.325044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.420548 (E_RNA) where: Base-Base interactions energy: -410.454 where: short stacking energy: -154.481 Base-Backbone interact. energy: -0.002 local terms energy: -140.964508 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -546.867609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.867609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.125045 (E_RNA) where: Base-Base interactions energy: -394.745 where: short stacking energy: -147.257 Base-Backbone interact. energy: -0.160 local terms energy: -152.341419 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -489.325243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.325243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.961759 (E_RNA) where: Base-Base interactions energy: -370.542 where: short stacking energy: -135.026 Base-Backbone interact. energy: 3.357 local terms energy: -122.776239 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -471.480506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.480506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.747294 (E_RNA) where: Base-Base interactions energy: -352.689 where: short stacking energy: -129.621 Base-Backbone interact. energy: 2.802 local terms energy: -125.018068 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -598.823009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.823009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.886474 (E_RNA) where: Base-Base interactions energy: -439.951 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.041 local terms energy: -159.007306 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -584.824629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.824629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.945520 (E_RNA) where: Base-Base interactions energy: -432.101 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.001 local terms energy: -152.843045 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -50.020 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: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -581.162544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.162544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.440499 (E_RNA) where: Base-Base interactions energy: -420.034 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.827 local terms energy: -160.579245 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -586.003445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.003445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.203783 (E_RNA) where: Base-Base interactions energy: -428.376 where: short stacking energy: -165.368 Base-Backbone interact. energy: -0.122 local terms energy: -157.705900 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -573.809481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.809481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.137711 (E_RNA) where: Base-Base interactions energy: -414.382 where: short stacking energy: -158.813 Base-Backbone interact. energy: -0.000 local terms energy: -159.755532 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -51.099 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: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -562.822885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.822885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.288774 (E_RNA) where: Base-Base interactions energy: -412.898 where: short stacking energy: -155.457 Base-Backbone interact. energy: -0.002 local terms energy: -150.388801 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -546.250553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.250553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.795086 (E_RNA) where: Base-Base interactions energy: -397.141 where: short stacking energy: -146.183 Base-Backbone interact. energy: -0.274 local terms energy: -149.380110 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -44.572 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: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -556.684249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.684249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.255237 (E_RNA) where: Base-Base interactions energy: -404.475 where: short stacking energy: -155.944 Base-Backbone interact. energy: -0.005 local terms energy: -153.224245 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -492.982158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.982158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.365501 (E_RNA) where: Base-Base interactions energy: -371.240 where: short stacking energy: -136.188 Base-Backbone interact. energy: 0.682 local terms energy: -123.807459 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -469.759165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.759165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.509843 (E_RNA) where: Base-Base interactions energy: -345.702 where: short stacking energy: -122.738 Base-Backbone interact. energy: 3.985 local terms energy: -130.519776 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -594.085207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.085207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.205464 (E_RNA) where: Base-Base interactions energy: -429.373 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.123 local terms energy: -164.709824 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -596.686244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.686244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.770359 (E_RNA) where: Base-Base interactions energy: -429.203 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.001 local terms energy: -167.566103 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -50.983 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: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -587.172453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.172453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.227874 (E_RNA) where: Base-Base interactions energy: -427.041 where: short stacking energy: -157.677 Base-Backbone interact. energy: 0.130 local terms energy: -160.316294 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -50.540 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: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -587.195406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.195406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.420800 (E_RNA) where: Base-Base interactions energy: -417.451 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.001 local terms energy: -169.969332 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -49.815 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: 86 Temperature: 1.100000 Total energy: -566.716386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.716386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.843169 (E_RNA) where: Base-Base interactions energy: -412.571 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.042 local terms energy: -154.637279 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -563.739025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.739025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.329907 (E_RNA) where: Base-Base interactions energy: -410.900 where: short stacking energy: -160.708 Base-Backbone interact. energy: 0.408 local terms energy: -153.838282 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -555.538871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.538871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.177629 (E_RNA) where: Base-Base interactions energy: -403.433 where: short stacking energy: -154.134 Base-Backbone interact. energy: -0.003 local terms energy: -152.741465 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -49.389 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: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -537.224993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.224993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.913832 (E_RNA) where: Base-Base interactions energy: -394.890 where: short stacking energy: -143.953 Base-Backbone interact. energy: -0.008 local terms energy: -143.016216 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -480.599043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.599043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.151312 (E_RNA) where: Base-Base interactions energy: -353.120 where: short stacking energy: -130.660 Base-Backbone interact. energy: -0.323 local terms energy: -128.550567 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -462.434976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.434976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.787515 (E_RNA) where: Base-Base interactions energy: -343.026 where: short stacking energy: -131.197 Base-Backbone interact. energy: 1.109 local terms energy: -124.869704 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 4.353 (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: 87 Temperature: 0.900000 Total energy: -594.018457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.018457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.454975 (E_RNA) where: Base-Base interactions energy: -428.187 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.005 local terms energy: -166.263686 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -593.778732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.778732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.879843 (E_RNA) where: Base-Base interactions energy: -430.296 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.005 local terms energy: -163.579698 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -52.603 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: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -581.256450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.256450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.363876 (E_RNA) where: Base-Base interactions energy: -425.805 where: short stacking energy: -160.714 Base-Backbone interact. energy: -0.414 local terms energy: -155.145212 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -48.945 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: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -575.982519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.982519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.627420 (E_RNA) where: Base-Base interactions energy: -420.108 where: short stacking energy: -162.077 Base-Backbone interact. energy: -0.001 local terms energy: -157.043122 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -580.332527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.332527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.646610 (E_RNA) where: Base-Base interactions energy: -427.893 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.000 local terms energy: -152.753272 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -554.727352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.727352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.176457 (E_RNA) where: Base-Base interactions energy: -410.206 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.222 local terms energy: -144.748696 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -47.021 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: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -560.592484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.592484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.855215 (E_RNA) where: Base-Base interactions energy: -411.998 where: short stacking energy: -156.902 Base-Backbone interact. energy: -0.003 local terms energy: -148.854602 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -48.987 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: 87 Temperature: 1.250000 Total energy: -536.548137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.548137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.856804 (E_RNA) where: Base-Base interactions energy: -393.903 where: short stacking energy: -152.728 Base-Backbone interact. energy: -0.002 local terms energy: -142.952101 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -51.554 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: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -475.600418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.600418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.980269 (E_RNA) where: Base-Base interactions energy: -347.174 where: short stacking energy: -122.881 Base-Backbone interact. energy: 0.506 local terms energy: -130.466960 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -481.653782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.653782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.399216 (E_RNA) where: Base-Base interactions energy: -372.574 where: short stacking energy: -128.071 Base-Backbone interact. energy: 4.428 local terms energy: -114.252712 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -37.148 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: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -594.241601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.241601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.327811 (E_RNA) where: Base-Base interactions energy: -438.707 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.002 local terms energy: -156.115985 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -594.050853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.050853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.336825 (E_RNA) where: Base-Base interactions energy: -428.265 where: short stacking energy: -167.380 Base-Backbone interact. energy: -0.006 local terms energy: -166.065737 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -583.034676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.034676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.307741 (E_RNA) where: Base-Base interactions energy: -426.958 where: short stacking energy: -161.413 Base-Backbone interact. energy: -0.001 local terms energy: -156.348973 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -49.144 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: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -578.305400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.305400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.613786 (E_RNA) where: Base-Base interactions energy: -421.419 where: short stacking energy: -164.504 Base-Backbone interact. energy: -0.028 local terms energy: -157.166642 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -567.530990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.530990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.059463 (E_RNA) where: Base-Base interactions energy: -411.486 where: short stacking energy: -155.717 Base-Backbone interact. energy: -0.005 local terms energy: -156.568554 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -561.628073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.628073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.932215 (E_RNA) where: Base-Base interactions energy: -415.077 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.007 local terms energy: -147.274608 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -555.562908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.562908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.154767 (E_RNA) where: Base-Base interactions energy: -407.694 where: short stacking energy: -157.151 Base-Backbone interact. energy: -0.009 local terms energy: -148.451542 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -48.384 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: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -548.031607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.031607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.721330 (E_RNA) where: Base-Base interactions energy: -398.518 where: short stacking energy: -155.721 Base-Backbone interact. energy: -0.576 local terms energy: -149.626960 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -486.815651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.815651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.172448 (E_RNA) where: Base-Base interactions energy: -359.283 where: short stacking energy: -130.172 Base-Backbone interact. energy: 1.357 local terms energy: -131.246450 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -461.382341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.382341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.600922 (E_RNA) where: Base-Base interactions energy: -330.356 where: short stacking energy: -117.713 Base-Backbone interact. energy: -0.077 local terms energy: -136.167321 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -37.672 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: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -604.411724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.411724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.591831 (E_RNA) where: Base-Base interactions energy: -438.431 where: short stacking energy: -169.429 Base-Backbone interact. energy: -0.239 local terms energy: -166.050961 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -593.191838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.191838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.366751 (E_RNA) where: Base-Base interactions energy: -427.174 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.042 local terms energy: -166.150026 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -589.822318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.822318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.112781 (E_RNA) where: Base-Base interactions energy: -424.657 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.041 local terms energy: -165.414767 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -569.812075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.812075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.000331 (E_RNA) where: Base-Base interactions energy: -416.618 where: short stacking energy: -159.581 Base-Backbone interact. energy: -0.002 local terms energy: -153.379772 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -47.856 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: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -572.935648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.935648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.085839 (E_RNA) where: Base-Base interactions energy: -417.562 where: short stacking energy: -159.422 Base-Backbone interact. energy: -0.001 local terms energy: -155.522874 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -47.199 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: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -564.000163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.000163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.088701 (E_RNA) where: Base-Base interactions energy: -412.078 where: short stacking energy: -151.672 Base-Backbone interact. energy: -0.001 local terms energy: -152.010198 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -562.960126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.960126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.242683 (E_RNA) where: Base-Base interactions energy: -413.718 where: short stacking energy: -159.516 Base-Backbone interact. energy: -0.239 local terms energy: -149.284973 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -548.573586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.573586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.940901 (E_RNA) where: Base-Base interactions energy: -397.134 where: short stacking energy: -146.752 Base-Backbone interact. energy: 0.318 local terms energy: -152.124948 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -477.887340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.887340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.428353 (E_RNA) where: Base-Base interactions energy: -350.996 where: short stacking energy: -121.471 Base-Backbone interact. energy: 1.156 local terms energy: -129.587642 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -482.276279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.276279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.354959 (E_RNA) where: Base-Base interactions energy: -359.309 where: short stacking energy: -123.353 Base-Backbone interact. energy: 1.459 local terms energy: -124.504224 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -36.606 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: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -603.635351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.635351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.114890 (E_RNA) where: Base-Base interactions energy: -436.264 where: short stacking energy: -168.094 Base-Backbone interact. energy: -0.000 local terms energy: -168.073953 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -53.670 Dist. restrs. and SS energy: 0.480 (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: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -591.096848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.096848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.538732 (E_RNA) where: Base-Base interactions energy: -423.779 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.043 local terms energy: -167.716956 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -581.956555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.956555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.051566 (E_RNA) where: Base-Base interactions energy: -421.377 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.010 local terms energy: -160.664953 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -582.829591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.829591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.051755 (E_RNA) where: Base-Base interactions energy: -418.709 where: short stacking energy: -163.163 Base-Backbone interact. energy: -0.001 local terms energy: -164.341623 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -51.119 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: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -574.214923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.214923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.639751 (E_RNA) where: Base-Base interactions energy: -424.302 where: short stacking energy: -161.804 Base-Backbone interact. energy: -0.001 local terms energy: -150.336930 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -571.153369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.153369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.228801 (E_RNA) where: Base-Base interactions energy: -417.712 where: short stacking energy: -164.105 Base-Backbone interact. energy: -0.001 local terms energy: -153.516521 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -557.819397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.819397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.551215 (E_RNA) where: Base-Base interactions energy: -410.417 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.042 local terms energy: -148.092097 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -50.729 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: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -551.111340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.111340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.283077 (E_RNA) where: Base-Base interactions energy: -411.330 where: short stacking energy: -157.184 Base-Backbone interact. energy: -0.158 local terms energy: -139.795642 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -472.771180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.771180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.804389 (E_RNA) where: Base-Base interactions energy: -346.327 where: short stacking energy: -128.445 Base-Backbone interact. energy: 0.580 local terms energy: -134.057581 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 7.033 (S_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: -454.878855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.878855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.121831 (E_RNA) where: Base-Base interactions energy: -348.351 where: short stacking energy: -121.642 Base-Backbone interact. energy: 0.192 local terms energy: -107.962536 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -594.443129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.443129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.839075 (E_RNA) where: Base-Base interactions energy: -428.891 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.000 local terms energy: -165.947910 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -51.792 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: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -583.659141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.659141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.859864 (E_RNA) where: Base-Base interactions energy: -420.413 where: short stacking energy: -160.778 Base-Backbone interact. energy: -0.003 local terms energy: -163.443910 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -48.869 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: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -577.225452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.225452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.356465 (E_RNA) where: Base-Base interactions energy: -417.559 where: short stacking energy: -152.116 Base-Backbone interact. energy: -0.006 local terms energy: -159.790972 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -576.605851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.605851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.955003 (E_RNA) where: Base-Base interactions energy: -422.144 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.000 local terms energy: -156.892666 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -574.891457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.891457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.041266 (E_RNA) where: Base-Base interactions energy: -416.881 where: short stacking energy: -154.874 Base-Backbone interact. energy: -0.001 local terms energy: -158.159887 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -48.552 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: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -567.071252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.071252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.341978 (E_RNA) where: Base-Base interactions energy: -414.241 where: short stacking energy: -159.583 Base-Backbone interact. energy: -0.005 local terms energy: -153.096081 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -556.939809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.939809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.208478 (E_RNA) where: Base-Base interactions energy: -407.719 where: short stacking energy: -147.406 Base-Backbone interact. energy: -0.002 local terms energy: -149.487083 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -549.923721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.923721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.327576 (E_RNA) where: Base-Base interactions energy: -404.538 where: short stacking energy: -149.851 Base-Backbone interact. energy: 0.753 local terms energy: -146.542300 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -471.080292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.080292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.163487 (E_RNA) where: Base-Base interactions energy: -353.363 where: short stacking energy: -125.848 Base-Backbone interact. energy: -1.412 local terms energy: -117.388480 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -457.745559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.745559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.481531 (E_RNA) where: Base-Base interactions energy: -334.678 where: short stacking energy: -122.784 Base-Backbone interact. energy: -0.927 local terms energy: -129.664256 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 6.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -590.748002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.748002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.856712 (E_RNA) where: Base-Base interactions energy: -423.178 where: short stacking energy: -162.730 Base-Backbone interact. energy: -0.003 local terms energy: -167.674919 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -604.172083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.172083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.241861 (E_RNA) where: Base-Base interactions energy: -436.434 where: short stacking energy: -168.183 Base-Backbone interact. energy: -0.002 local terms energy: -167.806040 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -48.740 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: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -584.606314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.606314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.978220 (E_RNA) where: Base-Base interactions energy: -421.391 where: short stacking energy: -163.327 Base-Backbone interact. energy: -0.590 local terms energy: -166.530605 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.534 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -575.705798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.705798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.103838 (E_RNA) where: Base-Base interactions energy: -417.732 where: short stacking energy: -152.884 Base-Backbone interact. energy: -0.002 local terms energy: -158.369860 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -561.708603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.708603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.026749 (E_RNA) where: Base-Base interactions energy: -418.851 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.002 local terms energy: -143.174001 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -563.662643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.662643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.758800 (E_RNA) where: Base-Base interactions energy: -406.543 where: short stacking energy: -152.809 Base-Backbone interact. energy: -0.000 local terms energy: -157.215118 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -48.926 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: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -544.035294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.035294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.441986 (E_RNA) where: Base-Base interactions energy: -402.770 where: short stacking energy: -155.564 Base-Backbone interact. energy: 0.107 local terms energy: -141.778886 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -49.115 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: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -551.471503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.471503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.262841 (E_RNA) where: Base-Base interactions energy: -403.854 where: short stacking energy: -151.613 Base-Backbone interact. energy: -0.122 local terms energy: -148.287036 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -478.829802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.829802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.430495 (E_RNA) where: Base-Base interactions energy: -353.800 where: short stacking energy: -124.238 Base-Backbone interact. energy: 6.823 local terms energy: -137.454217 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 5.601 (S_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: 92 Temperature: 1.350000 Total energy: -467.666926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.666926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.869388 (E_RNA) where: Base-Base interactions energy: -342.420 where: short stacking energy: -132.905 Base-Backbone interact. energy: -0.724 local terms energy: -126.725118 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -39.378 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: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -590.189457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.189457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.376040 (E_RNA) where: Base-Base interactions energy: -424.546 where: short stacking energy: -160.053 Base-Backbone interact. energy: -0.001 local terms energy: -165.829659 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -587.224379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.224379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.477680 (E_RNA) where: Base-Base interactions energy: -423.658 where: short stacking energy: -161.820 Base-Backbone interact. energy: -0.002 local terms energy: -163.817848 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -51.825 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: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -581.544053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.544053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.759878 (E_RNA) where: Base-Base interactions energy: -424.168 where: short stacking energy: -161.149 Base-Backbone interact. energy: -0.002 local terms energy: -159.026487 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -569.329383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.329383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.458319 (E_RNA) where: Base-Base interactions energy: -420.539 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.003 local terms energy: -148.916612 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -48.874 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: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -577.229264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.229264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.714917 (E_RNA) where: Base-Base interactions energy: -419.842 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.002 local terms energy: -157.871016 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -48.173 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: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -562.406770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.406770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.623449 (E_RNA) where: Base-Base interactions energy: -409.631 where: short stacking energy: -150.088 Base-Backbone interact. energy: -0.005 local terms energy: -152.987051 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -555.324695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.324695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.534635 (E_RNA) where: Base-Base interactions energy: -405.646 where: short stacking energy: -152.721 Base-Backbone interact. energy: -0.011 local terms energy: -149.877912 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -49.744 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: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -494.973499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.973499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.734516 (E_RNA) where: Base-Base interactions energy: -363.569 where: short stacking energy: -131.745 Base-Backbone interact. energy: -0.157 local terms energy: -133.009090 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 1.761 (S_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: 93 Temperature: 1.300000 Total energy: -539.242922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.242922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.651736 (E_RNA) where: Base-Base interactions energy: -394.235 where: short stacking energy: -147.126 Base-Backbone interact. energy: -0.008 local terms energy: -145.408111 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -50.575 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: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -475.813161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.813161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.887423 (E_RNA) where: Base-Base interactions energy: -340.661 where: short stacking energy: -126.270 Base-Backbone interact. energy: -0.152 local terms energy: -138.074177 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -594.623313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.623313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.920684 (E_RNA) where: Base-Base interactions energy: -430.348 where: short stacking energy: -164.086 Base-Backbone interact. energy: -0.002 local terms energy: -165.746402 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -594.658319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.658319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.886718 (E_RNA) where: Base-Base interactions energy: -431.341 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.002 local terms energy: -163.543769 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -574.730831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.730831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.021885 (E_RNA) where: Base-Base interactions energy: -424.674 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.576 local terms energy: -149.772131 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -48.588 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: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -584.135236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.135236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.627049 (E_RNA) where: Base-Base interactions energy: -421.807 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.002 local terms energy: -166.295107 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.477 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -586.718025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.718025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.862588 (E_RNA) where: Base-Base interactions energy: -430.485 where: short stacking energy: -168.465 Base-Backbone interact. energy: -0.024 local terms energy: -156.353684 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -51.926 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: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -551.564523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.564523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.706872 (E_RNA) where: Base-Base interactions energy: -414.717 where: short stacking energy: -158.573 Base-Backbone interact. energy: -0.338 local terms energy: -136.651420 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -566.972474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.972474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.457852 (E_RNA) where: Base-Base interactions energy: -420.881 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.122 local terms energy: -146.454325 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -484.780965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.780965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.238536 (E_RNA) where: Base-Base interactions energy: -370.342 where: short stacking energy: -133.173 Base-Backbone interact. energy: -1.682 local terms energy: -121.214409 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 8.458 (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: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -533.459306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.459306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.972145 (E_RNA) where: Base-Base interactions energy: -402.680 where: short stacking energy: -148.338 Base-Backbone interact. energy: 0.173 local terms energy: -131.464840 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -44.107 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -480.181745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.181745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.420900 (E_RNA) where: Base-Base interactions energy: -363.821 where: short stacking energy: -133.635 Base-Backbone interact. energy: -0.214 local terms energy: -117.386253 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -593.264915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.264915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.739593 (E_RNA) where: Base-Base interactions energy: -432.220 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.002 local terms energy: -161.620893 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -578.131994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.131994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.407541 (E_RNA) where: Base-Base interactions energy: -419.538 where: short stacking energy: -161.896 Base-Backbone interact. energy: -0.002 local terms energy: -158.867411 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -583.903086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.903086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.109580 (E_RNA) where: Base-Base interactions energy: -421.040 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.004 local terms energy: -163.991640 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -570.212785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.212785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.583514 (E_RNA) where: Base-Base interactions energy: -417.422 where: short stacking energy: -158.440 Base-Backbone interact. energy: -0.000 local terms energy: -153.161447 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -569.052442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.052442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.312869 (E_RNA) where: Base-Base interactions energy: -416.290 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.001 local terms energy: -157.988729 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.967 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -556.984028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.984028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.219510 (E_RNA) where: Base-Base interactions energy: -409.130 where: short stacking energy: -154.767 Base-Backbone interact. energy: -0.128 local terms energy: -147.961695 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -47.461 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: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -567.626014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.626014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.269963 (E_RNA) where: Base-Base interactions energy: -408.950 where: short stacking energy: -154.324 Base-Backbone interact. energy: -0.009 local terms energy: -159.311311 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -535.400240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.400240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.636157 (E_RNA) where: Base-Base interactions energy: -391.431 where: short stacking energy: -153.008 Base-Backbone interact. energy: -0.068 local terms energy: -144.797778 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -479.041044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.041044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.873551 (E_RNA) where: Base-Base interactions energy: -356.744 where: short stacking energy: -130.349 Base-Backbone interact. energy: -1.388 local terms energy: -121.741690 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -33.062 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: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -468.703726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.703726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.620619 (E_RNA) where: Base-Base interactions energy: -352.906 where: short stacking energy: -132.752 Base-Backbone interact. energy: -0.043 local terms energy: -117.671602 where: bonds (distance) C4'-P energy: -10.739 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -588.128159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.128159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.345574 (E_RNA) where: Base-Base interactions energy: -422.829 where: short stacking energy: -157.323 Base-Backbone interact. energy: -0.042 local terms energy: -165.474427 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -49.874 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: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -596.122864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.122864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.253890 (E_RNA) where: Base-Base interactions energy: -428.369 where: short stacking energy: -162.360 Base-Backbone interact. energy: -0.001 local terms energy: -167.942839 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.131 (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: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -577.154365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.154365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.407451 (E_RNA) where: Base-Base interactions energy: -419.111 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.002 local terms energy: -160.168252 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -52.376 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -566.268349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.268349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.395336 (E_RNA) where: Base-Base interactions energy: -419.484 where: short stacking energy: -159.311 Base-Backbone interact. energy: -0.087 local terms energy: -146.824381 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -589.654957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.654957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.074898 (E_RNA) where: Base-Base interactions energy: -426.251 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.002 local terms energy: -163.821987 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -49.776 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: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -561.966764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.966764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.524239 (E_RNA) where: Base-Base interactions energy: -409.345 where: short stacking energy: -150.117 Base-Backbone interact. energy: -0.002 local terms energy: -153.910568 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -553.340173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.340173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.528545 (E_RNA) where: Base-Base interactions energy: -404.442 where: short stacking energy: -148.754 Base-Backbone interact. energy: -0.002 local terms energy: -149.084563 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -46.441 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: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -531.765578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.765578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.290344 (E_RNA) where: Base-Base interactions energy: -395.593 where: short stacking energy: -148.216 Base-Backbone interact. energy: -0.003 local terms energy: -136.694507 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -46.021 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: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -486.098710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.098710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.274737 (E_RNA) where: Base-Base interactions energy: -364.759 where: short stacking energy: -139.340 Base-Backbone interact. energy: 5.829 local terms energy: -128.345113 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -472.619671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.619671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.875679 (E_RNA) where: Base-Base interactions energy: -353.491 where: short stacking energy: -128.385 Base-Backbone interact. energy: 0.931 local terms energy: -122.315469 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -594.750301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.750301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.813356 (E_RNA) where: Base-Base interactions energy: -433.223 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.075 local terms energy: -161.515788 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -589.867620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.867620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.098760 (E_RNA) where: Base-Base interactions energy: -429.337 where: short stacking energy: -162.954 Base-Backbone interact. energy: -0.000 local terms energy: -160.760895 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -580.813788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.813788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.855550 (E_RNA) where: Base-Base interactions energy: -423.452 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.001 local terms energy: -157.849691 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -578.087029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.087029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.365504 (E_RNA) where: Base-Base interactions energy: -422.165 where: short stacking energy: -160.825 Base-Backbone interact. energy: -0.006 local terms energy: -156.194282 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -575.826888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.826888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.982859 (E_RNA) where: Base-Base interactions energy: -420.962 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.001 local terms energy: -155.020296 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -47.923 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: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -564.827063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.827063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.023087 (E_RNA) where: Base-Base interactions energy: -421.185 where: short stacking energy: -159.323 Base-Backbone interact. energy: -0.002 local terms energy: -143.835415 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -539.679895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.679895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.812197 (E_RNA) where: Base-Base interactions energy: -396.774 where: short stacking energy: -148.445 Base-Backbone interact. energy: -0.007 local terms energy: -143.031237 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -49.395 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: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -549.511208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.511208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.824145 (E_RNA) where: Base-Base interactions energy: -402.728 where: short stacking energy: -150.169 Base-Backbone interact. energy: -0.025 local terms energy: -147.071061 where: bonds (distance) C4'-P energy: -11.312 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -49.323 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: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -481.393581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.393581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.768738 (E_RNA) where: Base-Base interactions energy: -369.705 where: short stacking energy: -135.512 Base-Backbone interact. energy: -0.300 local terms energy: -115.763855 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -5.710 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 4.375 (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: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -481.010353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.010353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.862463 (E_RNA) where: Base-Base interactions energy: -364.164 where: short stacking energy: -130.523 Base-Backbone interact. energy: 0.286 local terms energy: -117.984745 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -38.060 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: 98 Temperature: 0.900000 Total energy: -601.217249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.217249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.392205 (E_RNA) where: Base-Base interactions energy: -433.928 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.238 local terms energy: -167.247313 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -573.616006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.616006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.779704 (E_RNA) where: Base-Base interactions energy: -419.213 where: short stacking energy: -155.351 Base-Backbone interact. energy: -0.219 local terms energy: -154.348233 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -47.871 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: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -586.674524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.674524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.837650 (E_RNA) where: Base-Base interactions energy: -429.529 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.003 local terms energy: -157.305396 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -47.011 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: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -580.681186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.681186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.871330 (E_RNA) where: Base-Base interactions energy: -430.439 where: short stacking energy: -163.468 Base-Backbone interact. energy: -0.000 local terms energy: -151.048255 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -563.091109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.091109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.464577 (E_RNA) where: Base-Base interactions energy: -412.099 where: short stacking energy: -153.329 Base-Backbone interact. energy: -0.000 local terms energy: -151.365121 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -561.101827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.101827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.376233 (E_RNA) where: Base-Base interactions energy: -408.321 where: short stacking energy: -153.284 Base-Backbone interact. energy: -0.075 local terms energy: -153.350040 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -550.493726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.493726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.091820 (E_RNA) where: Base-Base interactions energy: -401.660 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.028 local terms energy: -150.632423 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -545.967175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.967175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.454304 (E_RNA) where: Base-Base interactions energy: -412.343 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.009 local terms energy: -134.102709 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -46.853 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: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -494.614946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.614946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.876251 (E_RNA) where: Base-Base interactions energy: -374.654 where: short stacking energy: -140.926 Base-Backbone interact. energy: -0.679 local terms energy: -119.543753 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -41.852 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: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -459.637538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.637538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.308882 (E_RNA) where: Base-Base interactions energy: -342.419 where: short stacking energy: -124.225 Base-Backbone interact. energy: -2.318 local terms energy: -118.571766 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -598.890216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.890216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.120031 (E_RNA) where: Base-Base interactions energy: -426.698 where: short stacking energy: -162.307 Base-Backbone interact. energy: -0.001 local terms energy: -172.420412 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -591.095169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.095169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.137698 (E_RNA) where: Base-Base interactions energy: -429.706 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.004 local terms energy: -161.428305 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -567.481999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.481999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.725547 (E_RNA) where: Base-Base interactions energy: -418.504 where: short stacking energy: -154.273 Base-Backbone interact. energy: -0.002 local terms energy: -149.219547 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -44.753 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: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -579.468662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.468662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.976775 (E_RNA) where: Base-Base interactions energy: -426.507 where: short stacking energy: -162.818 Base-Backbone interact. energy: -0.001 local terms energy: -153.469261 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -51.550 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: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -562.095692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.095692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.313705 (E_RNA) where: Base-Base interactions energy: -421.623 where: short stacking energy: -159.238 Base-Backbone interact. energy: -0.044 local terms energy: -141.251596 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -561.717701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.717701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.021465 (E_RNA) where: Base-Base interactions energy: -408.957 where: short stacking energy: -156.705 Base-Backbone interact. energy: -0.002 local terms energy: -153.062346 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -556.563497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.563497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.769184 (E_RNA) where: Base-Base interactions energy: -406.456 where: short stacking energy: -156.120 Base-Backbone interact. energy: -0.591 local terms energy: -149.876001 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -528.268894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.268894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.711093 (E_RNA) where: Base-Base interactions energy: -394.865 where: short stacking energy: -147.067 Base-Backbone interact. energy: -0.043 local terms energy: -133.802164 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -489.028663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.028663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.243439 (E_RNA) where: Base-Base interactions energy: -358.730 where: short stacking energy: -134.448 Base-Backbone interact. energy: -0.272 local terms energy: -132.241592 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -35.496 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: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -483.837587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.837587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.743501 (E_RNA) where: Base-Base interactions energy: -361.771 where: short stacking energy: -121.979 Base-Backbone interact. energy: -0.607 local terms energy: -124.365441 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -596.458212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.458212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.743323 (E_RNA) where: Base-Base interactions energy: -426.159 where: short stacking energy: -157.468 Base-Backbone interact. energy: -0.001 local terms energy: -170.584092 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -580.173876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.173876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.308281 (E_RNA) where: Base-Base interactions energy: -421.772 where: short stacking energy: -158.466 Base-Backbone interact. energy: -0.003 local terms energy: -158.533563 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -48.849 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: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -592.798149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.798149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.013744 (E_RNA) where: Base-Base interactions energy: -423.331 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.001 local terms energy: -169.681835 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -49.838 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: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -572.373801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.373801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.565757 (E_RNA) where: Base-Base interactions energy: -418.387 where: short stacking energy: -159.879 Base-Backbone interact. energy: -0.002 local terms energy: -154.176753 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -49.463 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: 100 Temperature: 1.100000 Total energy: -582.571631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.571631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.800416 (E_RNA) where: Base-Base interactions energy: -412.366 where: short stacking energy: -154.999 Base-Backbone interact. energy: -0.000 local terms energy: -170.632814 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -558.117634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.117634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.180368 (E_RNA) where: Base-Base interactions energy: -420.941 where: short stacking energy: -159.319 Base-Backbone interact. energy: -0.008 local terms energy: -137.335813 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -554.886066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.886066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.163382 (E_RNA) where: Base-Base interactions energy: -409.707 where: short stacking energy: -153.921 Base-Backbone interact. energy: -0.141 local terms energy: -145.315453 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -49.165 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: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -521.107916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.107916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.596392 (E_RNA) where: Base-Base interactions energy: -380.803 where: short stacking energy: -141.453 Base-Backbone interact. energy: -0.000 local terms energy: -140.793051 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -498.593843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.593843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.458925 (E_RNA) where: Base-Base interactions energy: -374.189 where: short stacking energy: -143.270 Base-Backbone interact. energy: 0.187 local terms energy: -129.457444 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 4.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -476.544172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.544172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.360186 (E_RNA) where: Base-Base interactions energy: -356.725 where: short stacking energy: -126.582 Base-Backbone interact. energy: 2.687 local terms energy: -124.322047 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -596.922345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.922345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.115273 (E_RNA) where: Base-Base interactions energy: -432.632 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.037 local terms energy: -164.446230 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -53.375 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: 101 Temperature: 0.950000 Total energy: -598.410355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.410355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.694745 (E_RNA) where: Base-Base interactions energy: -427.252 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.000 local terms energy: -171.471873 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -594.758158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.758158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.011017 (E_RNA) where: Base-Base interactions energy: -430.844 where: short stacking energy: -166.011 Base-Backbone interact. energy: -0.008 local terms energy: -164.159382 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -49.977 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: 101 Temperature: 1.050000 Total energy: -575.436256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.436256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.654557 (E_RNA) where: Base-Base interactions energy: -419.493 where: short stacking energy: -158.437 Base-Backbone interact. energy: 2.653 local terms energy: -158.814670 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -565.111708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.111708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.339036 (E_RNA) where: Base-Base interactions energy: -415.662 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.002 local terms energy: -149.675574 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -49.330 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: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -559.036550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.036550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.292447 (E_RNA) where: Base-Base interactions energy: -424.866 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.001 local terms energy: -135.134766 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -551.339105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.339105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.543387 (E_RNA) where: Base-Base interactions energy: -406.511 where: short stacking energy: -154.189 Base-Backbone interact. energy: -0.001 local terms energy: -145.888436 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -502.206765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.206765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.854916 (E_RNA) where: Base-Base interactions energy: -384.533 where: short stacking energy: -137.498 Base-Backbone interact. energy: 3.442 local terms energy: -121.763653 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -38.863 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: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -506.156640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.156640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.441619 (E_RNA) where: Base-Base interactions energy: -377.312 where: short stacking energy: -141.111 Base-Backbone interact. energy: -0.008 local terms energy: -129.122222 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -44.263 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: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -480.589084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.589084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.620058 (E_RNA) where: Base-Base interactions energy: -358.800 where: short stacking energy: -139.631 Base-Backbone interact. energy: 3.348 local terms energy: -126.168137 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -608.185481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.185481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.312682 (E_RNA) where: Base-Base interactions energy: -438.443 where: short stacking energy: -167.742 Base-Backbone interact. energy: -0.000 local terms energy: -169.869377 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -53.042 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -585.261258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.261258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.516723 (E_RNA) where: Base-Base interactions energy: -422.425 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.047 local terms energy: -163.044108 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -50.440 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: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -575.550190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.550190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.800254 (E_RNA) where: Base-Base interactions energy: -420.778 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.001 local terms energy: -155.020918 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -577.400040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.400040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.490965 (E_RNA) where: Base-Base interactions energy: -420.646 where: short stacking energy: -159.931 Base-Backbone interact. energy: -0.001 local terms energy: -156.843670 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -569.240163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.240163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.698864 (E_RNA) where: Base-Base interactions energy: -418.039 where: short stacking energy: -156.823 Base-Backbone interact. energy: -0.047 local terms energy: -151.612310 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -51.759 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: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -555.451663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.451663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.842323 (E_RNA) where: Base-Base interactions energy: -409.247 where: short stacking energy: -156.673 Base-Backbone interact. energy: -0.126 local terms energy: -146.469142 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -563.620440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.620440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.835878 (E_RNA) where: Base-Base interactions energy: -416.719 where: short stacking energy: -154.840 Base-Backbone interact. energy: -0.001 local terms energy: -147.331812 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.215 (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: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -485.936605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.936605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.231169 (E_RNA) where: Base-Base interactions energy: -365.422 where: short stacking energy: -132.789 Base-Backbone interact. energy: 2.964 local terms energy: -129.773234 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 6.295 (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: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -490.918444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.918444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.841647 (E_RNA) where: Base-Base interactions energy: -364.572 where: short stacking energy: -132.995 Base-Backbone interact. energy: 0.676 local terms energy: -127.946268 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -476.170428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.170428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.776551 (E_RNA) where: Base-Base interactions energy: -374.007 where: short stacking energy: -136.507 Base-Backbone interact. energy: -0.021 local terms energy: -103.120228 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -11.586 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -599.994970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.994970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.284542 (E_RNA) where: Base-Base interactions energy: -434.673 where: short stacking energy: -168.147 Base-Backbone interact. energy: -0.001 local terms energy: -166.271647 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -588.184076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.184076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.353607 (E_RNA) where: Base-Base interactions energy: -425.533 where: short stacking energy: -158.904 Base-Backbone interact. energy: -0.130 local terms energy: -162.691283 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -50.064 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: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -589.130477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.130477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.255854 (E_RNA) where: Base-Base interactions energy: -427.227 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.061 local terms energy: -161.967798 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -567.336795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.336795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.752162 (E_RNA) where: Base-Base interactions energy: -417.860 where: short stacking energy: -157.864 Base-Backbone interact. energy: -0.001 local terms energy: -149.890755 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -573.844247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.844247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.251785 (E_RNA) where: Base-Base interactions energy: -419.646 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.001 local terms energy: -154.604729 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -48.164 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: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -575.964806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.964806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.151951 (E_RNA) where: Base-Base interactions energy: -409.278 where: short stacking energy: -159.476 Base-Backbone interact. energy: -0.001 local terms energy: -166.873765 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -546.766198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.766198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.344079 (E_RNA) where: Base-Base interactions energy: -394.479 where: short stacking energy: -146.422 Base-Backbone interact. energy: -0.044 local terms energy: -153.687533 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -500.980068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.980068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.645961 (E_RNA) where: Base-Base interactions energy: -381.849 where: short stacking energy: -139.650 Base-Backbone interact. energy: -0.166 local terms energy: -119.631618 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -494.691288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.691288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.429377 (E_RNA) where: Base-Base interactions energy: -376.482 where: short stacking energy: -134.378 Base-Backbone interact. energy: 4.412 local terms energy: -124.359661 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. 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: -528.990540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.990540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.345897 (E_RNA) where: Base-Base interactions energy: -400.392 where: short stacking energy: -149.100 Base-Backbone interact. energy: -0.631 local terms energy: -128.322351 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -47.556 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: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -593.648756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.648756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.703561 (E_RNA) where: Base-Base interactions energy: -430.957 where: short stacking energy: -162.085 Base-Backbone interact. energy: -0.002 local terms energy: -162.744512 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -50.883 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: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -589.789429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.789429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.282256 (E_RNA) where: Base-Base interactions energy: -424.194 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.001 local terms energy: -166.086661 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -589.938363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.938363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.235364 (E_RNA) where: Base-Base interactions energy: -425.897 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.001 local terms energy: -164.337554 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -575.698972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.698972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.163496 (E_RNA) where: Base-Base interactions energy: -427.623 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.001 local terms energy: -148.948237 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -564.005771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.005771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.534094 (E_RNA) where: Base-Base interactions energy: -411.558 where: short stacking energy: -156.124 Base-Backbone interact. energy: -0.247 local terms energy: -152.729383 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -52.378 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -563.905289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.905289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.549241 (E_RNA) where: Base-Base interactions energy: -402.951 where: short stacking energy: -151.924 Base-Backbone interact. energy: -0.001 local terms energy: -162.289047 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -541.219566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.219566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.595276 (E_RNA) where: Base-Base interactions energy: -399.013 where: short stacking energy: -145.918 Base-Backbone interact. energy: -0.041 local terms energy: -146.269134 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.729 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -497.740844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.740844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.517868 (E_RNA) where: Base-Base interactions energy: -375.394 where: short stacking energy: -135.083 Base-Backbone interact. energy: -0.031 local terms energy: -123.092819 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -37.718 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: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -526.409581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.409581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.962907 (E_RNA) where: Base-Base interactions energy: -386.143 where: short stacking energy: -139.917 Base-Backbone interact. energy: -0.211 local terms energy: -140.608938 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -47.434 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: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -465.768069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.768069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.750414 (E_RNA) where: Base-Base interactions energy: -350.842 where: short stacking energy: -125.940 Base-Backbone interact. energy: 5.958 local terms energy: -121.866228 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -33.029 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -589.524491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.524491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.600712 (E_RNA) where: Base-Base interactions energy: -418.303 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.002 local terms energy: -171.295553 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -594.400180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.400180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.633155 (E_RNA) where: Base-Base interactions energy: -438.580 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.004 local terms energy: -156.049109 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -586.779840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.779840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.012044 (E_RNA) where: Base-Base interactions energy: -424.069 where: short stacking energy: -153.489 Base-Backbone interact. energy: -0.008 local terms energy: -163.249892 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -580.011816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.011816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.084702 (E_RNA) where: Base-Base interactions energy: -416.519 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.002 local terms energy: -163.563254 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -567.547827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.547827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.687235 (E_RNA) where: Base-Base interactions energy: -410.011 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.001 local terms energy: -157.675768 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -51.426 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: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -548.692379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.692379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.038084 (E_RNA) where: Base-Base interactions energy: -405.874 where: short stacking energy: -152.317 Base-Backbone interact. energy: -0.001 local terms energy: -144.302875 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -560.550110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.550110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.987609 (E_RNA) where: Base-Base interactions energy: -401.777 where: short stacking energy: -156.809 Base-Backbone interact. energy: -0.002 local terms energy: -159.208729 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -539.853302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.853302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.052243 (E_RNA) where: Base-Base interactions energy: -389.847 where: short stacking energy: -148.019 Base-Backbone interact. energy: -0.001 local terms energy: -150.205026 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -48.441 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: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -489.132732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.132732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.248853 (E_RNA) where: Base-Base interactions energy: -359.517 where: short stacking energy: -133.388 Base-Backbone interact. energy: -0.163 local terms energy: -130.569707 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -40.604 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: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -455.445363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.445363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.983807 (E_RNA) where: Base-Base interactions energy: -340.006 where: short stacking energy: -120.753 Base-Backbone interact. energy: -0.536 local terms energy: -118.441265 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 3.538 (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: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -594.839989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.839989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.974896 (E_RNA) where: Base-Base interactions energy: -430.491 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.001 local terms energy: -164.482870 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -50.696 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: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -596.025666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.025666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.151192 (E_RNA) where: Base-Base interactions energy: -429.917 where: short stacking energy: -161.086 Base-Backbone interact. energy: -0.001 local terms energy: -166.233814 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -50.489 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: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -588.867507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.867507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.893273 (E_RNA) where: Base-Base interactions energy: -426.097 where: short stacking energy: -161.163 Base-Backbone interact. energy: -0.003 local terms energy: -163.934106 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -587.633754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.633754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.701207 (E_RNA) where: Base-Base interactions energy: -423.692 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.002 local terms energy: -164.048247 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -575.565372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.565372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.916731 (E_RNA) where: Base-Base interactions energy: -414.817 where: short stacking energy: -158.052 Base-Backbone interact. energy: -0.001 local terms energy: -162.965027 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -556.592711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.592711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.189828 (E_RNA) where: Base-Base interactions energy: -411.984 where: short stacking energy: -157.533 Base-Backbone interact. energy: -0.002 local terms energy: -147.287049 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -557.402221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.402221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.669126 (E_RNA) where: Base-Base interactions energy: -413.760 where: short stacking energy: -161.660 Base-Backbone interact. energy: -0.002 local terms energy: -146.236773 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.330 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -549.354754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.354754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.795377 (E_RNA) where: Base-Base interactions energy: -409.688 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.004 local terms energy: -140.103418 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -477.937575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.937575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.938108 (E_RNA) where: Base-Base interactions energy: -364.549 where: short stacking energy: -134.050 Base-Backbone interact. energy: 1.838 local terms energy: -120.226397 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: 5.001 (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: 106 Temperature: 1.350000 Total energy: -454.555464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.555464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.341331 (E_RNA) where: Base-Base interactions energy: -348.230 where: short stacking energy: -128.317 Base-Backbone interact. energy: -0.064 local terms energy: -107.046919 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -600.816466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.816466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.133921 (E_RNA) where: Base-Base interactions energy: -430.393 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.587 local terms energy: -170.154006 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -588.264457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.264457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.531881 (E_RNA) where: Base-Base interactions energy: -432.023 where: short stacking energy: -165.056 Base-Backbone interact. energy: -0.001 local terms energy: -156.507935 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -589.498896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.498896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.892138 (E_RNA) where: Base-Base interactions energy: -423.675 where: short stacking energy: -164.104 Base-Backbone interact. energy: 0.547 local terms energy: -166.764256 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -51.337 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: 107 Temperature: 1.050000 Total energy: -579.988548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.988548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.206817 (E_RNA) where: Base-Base interactions energy: -413.537 where: short stacking energy: -158.395 Base-Backbone interact. energy: -0.003 local terms energy: -167.577015 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -567.049265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.049265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.298347 (E_RNA) where: Base-Base interactions energy: -416.920 where: short stacking energy: -156.625 Base-Backbone interact. energy: -0.468 local terms energy: -149.909670 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -556.375518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.375518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.914753 (E_RNA) where: Base-Base interactions energy: -405.845 where: short stacking energy: -151.844 Base-Backbone interact. energy: -0.003 local terms energy: -151.402051 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -543.474105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.474105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.983781 (E_RNA) where: Base-Base interactions energy: -407.065 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.010 local terms energy: -137.456874 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -476.440748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.440748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.576018 (E_RNA) where: Base-Base interactions energy: -360.716 where: short stacking energy: -132.319 Base-Backbone interact. energy: -0.200 local terms energy: -119.659895 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -32.458 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -521.382089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.382089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.923837 (E_RNA) where: Base-Base interactions energy: -389.445 where: short stacking energy: -146.374 Base-Backbone interact. energy: -0.046 local terms energy: -132.432382 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -468.250723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.250723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.167736 (E_RNA) where: Base-Base interactions energy: -354.374 where: short stacking energy: -132.184 Base-Backbone interact. energy: 0.953 local terms energy: -115.746187 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -10.099 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -597.977009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.977009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.096729 (E_RNA) where: Base-Base interactions energy: -432.509 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.042 local terms energy: -165.546138 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -53.118 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: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -590.879263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.879263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.310772 (E_RNA) where: Base-Base interactions energy: -426.592 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.128 local terms energy: -164.591258 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -584.420920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.420920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.672227 (E_RNA) where: Base-Base interactions energy: -424.373 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.003 local terms energy: -160.296425 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -585.620272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.620272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.917412 (E_RNA) where: Base-Base interactions energy: -427.252 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.002 local terms energy: -158.918576 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -565.158567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.158567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.560959 (E_RNA) where: Base-Base interactions energy: -418.089 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.018 local terms energy: -148.146679 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -556.385982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.385982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.958780 (E_RNA) where: Base-Base interactions energy: -413.945 where: short stacking energy: -156.064 Base-Backbone interact. energy: -0.004 local terms energy: -143.954237 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -549.782724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.782724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.384392 (E_RNA) where: Base-Base interactions energy: -402.273 where: short stacking energy: -151.914 Base-Backbone interact. energy: -0.053 local terms energy: -148.400656 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -476.438881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.438881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.202742 (E_RNA) where: Base-Base interactions energy: -358.733 where: short stacking energy: -129.072 Base-Backbone interact. energy: -0.189 local terms energy: -118.280936 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -12.748 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -37.878 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: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -530.538113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.538113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.102399 (E_RNA) where: Base-Base interactions energy: -382.392 where: short stacking energy: -143.162 Base-Backbone interact. energy: -0.018 local terms energy: -148.692566 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -473.747251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.747251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.821463 (E_RNA) where: Base-Base interactions energy: -356.846 where: short stacking energy: -126.196 Base-Backbone interact. energy: 0.793 local terms energy: -118.768325 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -605.576245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.576245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.806864 (E_RNA) where: Base-Base interactions energy: -436.975 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.000 local terms energy: -168.832012 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -51.367 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: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -594.866074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.866074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.120880 (E_RNA) where: Base-Base interactions energy: -428.352 where: short stacking energy: -167.218 Base-Backbone interact. energy: -0.001 local terms energy: -166.767926 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -50.921 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: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -582.700917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.700917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.020621 (E_RNA) where: Base-Base interactions energy: -420.622 where: short stacking energy: -158.043 Base-Backbone interact. energy: -0.043 local terms energy: -162.356041 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -580.146883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.146883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.443035 (E_RNA) where: Base-Base interactions energy: -424.263 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.004 local terms energy: -156.176039 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -564.861658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.861658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.130960 (E_RNA) where: Base-Base interactions energy: -410.332 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.001 local terms energy: -154.797869 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -550.091492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.091492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.288481 (E_RNA) where: Base-Base interactions energy: -414.620 where: short stacking energy: -151.395 Base-Backbone interact. energy: -0.011 local terms energy: -135.657226 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -564.574569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.574569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.172823 (E_RNA) where: Base-Base interactions energy: -414.484 where: short stacking energy: -158.441 Base-Backbone interact. energy: -0.001 local terms energy: -150.688143 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -542.962024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.962024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.092762 (E_RNA) where: Base-Base interactions energy: -414.312 where: short stacking energy: -154.987 Base-Backbone interact. energy: -0.012 local terms energy: -128.769022 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -465.794808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.794808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.688671 (E_RNA) where: Base-Base interactions energy: -345.055 where: short stacking energy: -127.913 Base-Backbone interact. energy: 3.736 local terms energy: -133.700758 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.330 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -488.412973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.412973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.724480 (E_RNA) where: Base-Base interactions energy: -377.821 where: short stacking energy: -134.654 Base-Backbone interact. energy: 2.058 local terms energy: -112.961366 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -36.915 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: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -599.013326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.013326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.048990 (E_RNA) where: Base-Base interactions energy: -431.249 where: short stacking energy: -165.448 Base-Backbone interact. energy: -0.001 local terms energy: -167.799349 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -51.898 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: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -588.564694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.564694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.505632 (E_RNA) where: Base-Base interactions energy: -422.212 where: short stacking energy: -160.645 Base-Backbone interact. energy: -0.005 local terms energy: -167.287900 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -580.535933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.535933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.623835 (E_RNA) where: Base-Base interactions energy: -414.753 where: short stacking energy: -156.503 Base-Backbone interact. energy: -0.005 local terms energy: -166.942898 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -576.979888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.979888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.191063 (E_RNA) where: Base-Base interactions energy: -414.935 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.001 local terms energy: -162.254992 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -558.857885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.857885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.269782 (E_RNA) where: Base-Base interactions energy: -416.492 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.005 local terms energy: -145.177048 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.404 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -557.239834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.239834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.608287 (E_RNA) where: Base-Base interactions energy: -405.348 where: short stacking energy: -154.023 Base-Backbone interact. energy: -0.001 local terms energy: -152.259108 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -47.877 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: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -538.711075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.711075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.056309 (E_RNA) where: Base-Base interactions energy: -395.529 where: short stacking energy: -145.091 Base-Backbone interact. energy: -0.003 local terms energy: -143.523581 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -45.224 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: 110 Temperature: 1.250000 Total energy: -544.503059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.503059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.603629 (E_RNA) where: Base-Base interactions energy: -401.335 where: short stacking energy: -153.012 Base-Backbone interact. energy: -0.043 local terms energy: -145.577813 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.353 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -497.909120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.909120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.969322 (E_RNA) where: Base-Base interactions energy: -370.105 where: short stacking energy: -137.545 Base-Backbone interact. energy: 0.113 local terms energy: -128.977364 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -430.490533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.490533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.399029 (E_RNA) where: Base-Base interactions energy: -319.701 where: short stacking energy: -131.293 Base-Backbone interact. energy: 5.837 local terms energy: -122.535180 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -607.234995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.234995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.526001 (E_RNA) where: Base-Base interactions energy: -435.471 where: short stacking energy: -168.406 Base-Backbone interact. energy: -0.004 local terms energy: -172.050918 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -51.905 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: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -585.294188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.294188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.476757 (E_RNA) where: Base-Base interactions energy: -421.813 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.172 local terms energy: -164.258190 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -583.895753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.895753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.538380 (E_RNA) where: Base-Base interactions energy: -424.089 where: short stacking energy: -161.303 Base-Backbone interact. energy: -0.122 local terms energy: -160.359378 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -578.315617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.315617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.386440 (E_RNA) where: Base-Base interactions energy: -421.902 where: short stacking energy: -156.643 Base-Backbone interact. energy: -0.241 local terms energy: -156.243405 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -47.817 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: 111 Temperature: 1.100000 Total energy: -561.071654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.071654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.494990 (E_RNA) where: Base-Base interactions energy: -410.828 where: short stacking energy: -158.386 Base-Backbone interact. energy: -0.025 local terms energy: -151.262826 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -569.283613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.283613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.471935 (E_RNA) where: Base-Base interactions energy: -424.513 where: short stacking energy: -167.765 Base-Backbone interact. energy: -0.125 local terms energy: -144.834083 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -48.846 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: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -543.134014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.134014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.713298 (E_RNA) where: Base-Base interactions energy: -395.689 where: short stacking energy: -153.832 Base-Backbone interact. energy: -0.001 local terms energy: -148.023175 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -514.401861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.401861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.084564 (E_RNA) where: Base-Base interactions energy: -384.429 where: short stacking energy: -139.333 Base-Backbone interact. energy: -0.211 local terms energy: -130.444607 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -536.884778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.884778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.487207 (E_RNA) where: Base-Base interactions energy: -407.548 where: short stacking energy: -150.184 Base-Backbone interact. energy: 1.952 local terms energy: -131.890438 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -470.944614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.944614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.082720 (E_RNA) where: Base-Base interactions energy: -348.728 where: short stacking energy: -125.008 Base-Backbone interact. energy: 3.328 local terms energy: -130.682339 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -34.412 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: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -593.659456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.659456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.812643 (E_RNA) where: Base-Base interactions energy: -428.612 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.015 local terms energy: -166.240288 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -589.911494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.911494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.001557 (E_RNA) where: Base-Base interactions energy: -425.993 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.004 local terms energy: -164.004407 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -49.549 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: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -586.040095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.040095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.221646 (E_RNA) where: Base-Base interactions energy: -427.799 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.453 local terms energy: -157.969524 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -577.140383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.140383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.236674 (E_RNA) where: Base-Base interactions energy: -426.377 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.002 local terms energy: -150.858095 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -571.786182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.786182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.258495 (E_RNA) where: Base-Base interactions energy: -418.337 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.008 local terms energy: -153.912934 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -558.910893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.910893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.471227 (E_RNA) where: Base-Base interactions energy: -417.473 where: short stacking energy: -158.622 Base-Backbone interact. energy: -0.293 local terms energy: -141.705307 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -524.897431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.897431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.602769 (E_RNA) where: Base-Base interactions energy: -389.412 where: short stacking energy: -140.458 Base-Backbone interact. energy: -0.361 local terms energy: -135.828947 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -540.958787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.958787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.378155 (E_RNA) where: Base-Base interactions energy: -398.333 where: short stacking energy: -152.137 Base-Backbone interact. energy: -0.007 local terms energy: -143.038119 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -46.606 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: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -474.165821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.165821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.229030 (E_RNA) where: Base-Base interactions energy: -348.942 where: short stacking energy: -129.874 Base-Backbone interact. energy: 0.148 local terms energy: -127.435594 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -34.261 Dist. restrs. and SS energy: 2.063 (S_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: -538.717571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.717571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.013650 (E_RNA) where: Base-Base interactions energy: -400.550 where: short stacking energy: -151.741 Base-Backbone interact. energy: -0.014 local terms energy: -138.449682 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -589.820429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.820429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.914928 (E_RNA) where: Base-Base interactions energy: -435.381 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.002 local terms energy: -155.469693 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -596.173353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.173353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.383949 (E_RNA) where: Base-Base interactions energy: -429.579 where: short stacking energy: -168.021 Base-Backbone interact. energy: -0.000 local terms energy: -166.804654 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -51.296 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: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -578.287731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.287731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.603316 (E_RNA) where: Base-Base interactions energy: -430.489 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.000 local terms energy: -148.113779 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -49.554 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: 113 Temperature: 1.050000 Total energy: -576.676160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.676160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.823426 (E_RNA) where: Base-Base interactions energy: -421.880 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.000 local terms energy: -154.943648 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -552.748391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.748391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.078665 (E_RNA) where: Base-Base interactions energy: -400.708 where: short stacking energy: -150.531 Base-Backbone interact. energy: -0.007 local terms energy: -152.364216 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -50.321 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: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -555.049348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.049348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.140400 (E_RNA) where: Base-Base interactions energy: -410.693 where: short stacking energy: -154.841 Base-Backbone interact. energy: 2.165 local terms energy: -146.612653 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -520.237936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.237936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.859862 (E_RNA) where: Base-Base interactions energy: -390.073 where: short stacking energy: -142.053 Base-Backbone interact. energy: -0.794 local terms energy: -129.992799 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -542.468200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.468200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.720220 (E_RNA) where: Base-Base interactions energy: -401.057 where: short stacking energy: -150.405 Base-Backbone interact. energy: -0.021 local terms energy: -141.641499 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -50.124 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: 113 Temperature: 1.300000 Total energy: -490.034000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.034000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.034241 (E_RNA) where: Base-Base interactions energy: -363.843 where: short stacking energy: -129.249 Base-Backbone interact. energy: 0.171 local terms energy: -127.362419 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -535.332463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.332463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.867945 (E_RNA) where: Base-Base interactions energy: -399.410 where: short stacking energy: -149.015 Base-Backbone interact. energy: -0.003 local terms energy: -137.372651 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -596.761846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.761846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.907517 (E_RNA) where: Base-Base interactions energy: -432.260 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.044 local terms energy: -164.898242 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -595.579828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.579828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.807348 (E_RNA) where: Base-Base interactions energy: -436.565 where: short stacking energy: -166.847 Base-Backbone interact. energy: -0.002 local terms energy: -159.240318 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -50.408 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: 114 Temperature: 1.000000 Total energy: -585.630898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.630898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.835021 (E_RNA) where: Base-Base interactions energy: -433.538 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.001 local terms energy: -152.295957 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -50.684 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: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -575.306912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.306912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.684588 (E_RNA) where: Base-Base interactions energy: -415.870 where: short stacking energy: -160.699 Base-Backbone interact. energy: -0.000 local terms energy: -159.814161 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -47.103 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: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -567.000233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.000233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.504877 (E_RNA) where: Base-Base interactions energy: -419.233 where: short stacking energy: -161.899 Base-Backbone interact. energy: -0.001 local terms energy: -148.270856 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -545.738868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.738868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.056579 (E_RNA) where: Base-Base interactions energy: -401.590 where: short stacking energy: -152.136 Base-Backbone interact. energy: -0.056 local terms energy: -144.410627 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -50.846 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: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -536.677269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.677269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.963657 (E_RNA) where: Base-Base interactions energy: -397.944 where: short stacking energy: -146.069 Base-Backbone interact. energy: -0.007 local terms energy: -139.012402 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -522.852831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.852831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.060003 (E_RNA) where: Base-Base interactions energy: -390.356 where: short stacking energy: -137.041 Base-Backbone interact. energy: -0.282 local terms energy: -132.421867 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -531.380386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.380386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.907901 (E_RNA) where: Base-Base interactions energy: -388.548 where: short stacking energy: -144.375 Base-Backbone interact. energy: -0.009 local terms energy: -143.351602 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -46.575 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: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -478.056267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.056267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.196930 (E_RNA) where: Base-Base interactions energy: -349.528 where: short stacking energy: -127.939 Base-Backbone interact. energy: -0.844 local terms energy: -128.825482 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -601.214565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.214565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.370671 (E_RNA) where: Base-Base interactions energy: -431.485 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.001 local terms energy: -169.884225 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -590.264164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.264164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.480553 (E_RNA) where: Base-Base interactions energy: -433.213 where: short stacking energy: -164.952 Base-Backbone interact. energy: -0.001 local terms energy: -157.266767 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -587.396383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.396383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.618113 (E_RNA) where: Base-Base interactions energy: -433.194 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.001 local terms energy: -154.422794 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -50.986 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: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -574.705850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.705850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.017135 (E_RNA) where: Base-Base interactions energy: -411.966 where: short stacking energy: -157.573 Base-Backbone interact. energy: -0.006 local terms energy: -163.044901 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -575.594132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.594132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.265983 (E_RNA) where: Base-Base interactions energy: -418.397 where: short stacking energy: -160.298 Base-Backbone interact. energy: -0.607 local terms energy: -157.262021 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -557.785025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.785025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.156385 (E_RNA) where: Base-Base interactions energy: -409.033 where: short stacking energy: -157.228 Base-Backbone interact. energy: -0.131 local terms energy: -148.991864 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -48.510 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: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -546.576916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.576916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.636725 (E_RNA) where: Base-Base interactions energy: -403.124 where: short stacking energy: -146.749 Base-Backbone interact. energy: -0.000 local terms energy: -143.512675 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -46.940 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: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -537.032148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.032148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.363828 (E_RNA) where: Base-Base interactions energy: -382.819 where: short stacking energy: -139.663 Base-Backbone interact. energy: -0.002 local terms energy: -154.542716 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -499.237746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.237746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.686001 (E_RNA) where: Base-Base interactions energy: -375.927 where: short stacking energy: -138.456 Base-Backbone interact. energy: 6.451 local terms energy: -130.210229 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -481.795859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.795859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.242941 (E_RNA) where: Base-Base interactions energy: -372.010 where: short stacking energy: -139.536 Base-Backbone interact. energy: -0.858 local terms energy: -109.374874 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -12.034 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -588.996634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.996634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.103606 (E_RNA) where: Base-Base interactions energy: -429.454 where: short stacking energy: -167.845 Base-Backbone interact. energy: -0.002 local terms energy: -160.236338 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -589.511981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.511981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.695362 (E_RNA) where: Base-Base interactions energy: -420.954 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.239 local terms energy: -168.501793 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -573.924716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.924716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.093136 (E_RNA) where: Base-Base interactions energy: -423.394 where: short stacking energy: -160.894 Base-Backbone interact. energy: 1.324 local terms energy: -153.457787 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -576.185827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.185827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.315653 (E_RNA) where: Base-Base interactions energy: -421.821 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.009 local terms energy: -154.485652 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -50.769 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: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -562.356443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.356443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.658616 (E_RNA) where: Base-Base interactions energy: -411.681 where: short stacking energy: -154.429 Base-Backbone interact. energy: 0.055 local terms energy: -151.031781 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -568.919455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.919455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.998146 (E_RNA) where: Base-Base interactions energy: -408.751 where: short stacking energy: -153.699 Base-Backbone interact. energy: -0.044 local terms energy: -160.430958 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -545.612768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.612768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.265230 (E_RNA) where: Base-Base interactions energy: -401.805 where: short stacking energy: -149.165 Base-Backbone interact. energy: -0.126 local terms energy: -144.335093 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -547.033932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.033932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.190692 (E_RNA) where: Base-Base interactions energy: -409.998 where: short stacking energy: -155.806 Base-Backbone interact. energy: -0.011 local terms energy: -137.182468 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -45.889 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: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -455.936401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.936401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.484357 (E_RNA) where: Base-Base interactions energy: -346.559 where: short stacking energy: -128.670 Base-Backbone interact. energy: -0.638 local terms energy: -111.287430 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -487.145667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.145667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.842771 (E_RNA) where: Base-Base interactions energy: -368.109 where: short stacking energy: -131.746 Base-Backbone interact. energy: -0.176 local terms energy: -119.557142 where: bonds (distance) C4'-P energy: -10.375 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -594.967532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.967532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.194085 (E_RNA) where: Base-Base interactions energy: -434.325 where: short stacking energy: -168.154 Base-Backbone interact. energy: -0.004 local terms energy: -160.864333 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -585.063703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.063703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.121019 (E_RNA) where: Base-Base interactions energy: -425.576 where: short stacking energy: -157.776 Base-Backbone interact. energy: -0.001 local terms energy: -159.544712 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -579.089868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.089868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.371596 (E_RNA) where: Base-Base interactions energy: -422.277 where: short stacking energy: -159.541 Base-Backbone interact. energy: -0.002 local terms energy: -157.092998 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -48.777 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: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -581.257572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.257572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.459915 (E_RNA) where: Base-Base interactions energy: -424.757 where: short stacking energy: -161.228 Base-Backbone interact. energy: -0.000 local terms energy: -156.702514 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -552.760216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.760216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.970557 (E_RNA) where: Base-Base interactions energy: -404.515 where: short stacking energy: -149.450 Base-Backbone interact. energy: -0.157 local terms energy: -148.298398 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -557.769051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.769051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.021605 (E_RNA) where: Base-Base interactions energy: -404.926 where: short stacking energy: -151.283 Base-Backbone interact. energy: -0.003 local terms energy: -153.092783 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -48.417 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: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -569.062085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.062085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.258634 (E_RNA) where: Base-Base interactions energy: -415.882 where: short stacking energy: -163.223 Base-Backbone interact. energy: -0.122 local terms energy: -153.254636 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -539.368217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.368217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.444645 (E_RNA) where: Base-Base interactions energy: -401.424 where: short stacking energy: -148.388 Base-Backbone interact. energy: -0.006 local terms energy: -138.014411 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -500.043384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.043384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.955534 (E_RNA) where: Base-Base interactions energy: -366.667 where: short stacking energy: -133.749 Base-Backbone interact. energy: -0.334 local terms energy: -133.954512 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -490.786655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.786655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.776082 (E_RNA) where: Base-Base interactions energy: -366.298 where: short stacking energy: -135.065 Base-Backbone interact. energy: -0.015 local terms energy: -125.463584 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -585.958686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.958686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.250172 (E_RNA) where: Base-Base interactions energy: -421.257 where: short stacking energy: -159.181 Base-Backbone interact. energy: -0.006 local terms energy: -164.986991 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -48.869 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: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -580.822336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.822336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.003633 (E_RNA) where: Base-Base interactions energy: -436.709 where: short stacking energy: -166.675 Base-Backbone interact. energy: -0.001 local terms energy: -145.722434 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -585.081923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.081923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.281600 (E_RNA) where: Base-Base interactions energy: -424.785 where: short stacking energy: -162.911 Base-Backbone interact. energy: -0.123 local terms energy: -161.476186 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -576.433825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.433825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.891994 (E_RNA) where: Base-Base interactions energy: -428.327 where: short stacking energy: -160.750 Base-Backbone interact. energy: -0.002 local terms energy: -148.562119 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -560.506838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.506838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.643929 (E_RNA) where: Base-Base interactions energy: -417.744 where: short stacking energy: -160.362 Base-Backbone interact. energy: -0.010 local terms energy: -142.889863 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -569.870368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.870368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.892296 (E_RNA) where: Base-Base interactions energy: -413.106 where: short stacking energy: -156.192 Base-Backbone interact. energy: -0.004 local terms energy: -156.781827 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -549.140573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.140573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.398032 (E_RNA) where: Base-Base interactions energy: -406.690 where: short stacking energy: -151.382 Base-Backbone interact. energy: -0.008 local terms energy: -142.700569 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -550.905407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.905407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.296941 (E_RNA) where: Base-Base interactions energy: -410.827 where: short stacking energy: -154.811 Base-Backbone interact. energy: -0.004 local terms energy: -140.465781 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -47.308 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: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -510.943145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.943145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.167345 (E_RNA) where: Base-Base interactions energy: -378.567 where: short stacking energy: -143.698 Base-Backbone interact. energy: 3.543 local terms energy: -136.143551 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -40.683 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: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -497.202539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.202539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.624861 (E_RNA) where: Base-Base interactions energy: -371.140 where: short stacking energy: -130.931 Base-Backbone interact. energy: 2.311 local terms energy: -128.796305 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -38.555 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: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -599.165408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.165408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.228424 (E_RNA) where: Base-Base interactions energy: -437.541 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.001 local terms energy: -161.794330 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -589.316955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.316955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.387772 (E_RNA) where: Base-Base interactions energy: -424.140 where: short stacking energy: -164.807 Base-Backbone interact. energy: -0.000 local terms energy: -167.038205 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.791 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -580.120839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.120839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.633920 (E_RNA) where: Base-Base interactions energy: -417.237 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.019 local terms energy: -164.588341 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -583.335854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.335854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.565390 (E_RNA) where: Base-Base interactions energy: -421.703 where: short stacking energy: -164.466 Base-Backbone interact. energy: -0.005 local terms energy: -161.857261 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -50.114 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: 119 Temperature: 1.100000 Total energy: -567.236673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.236673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.358210 (E_RNA) where: Base-Base interactions energy: -415.834 where: short stacking energy: -156.968 Base-Backbone interact. energy: -0.002 local terms energy: -151.522828 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -49.390 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: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -566.462344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.462344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.873318 (E_RNA) where: Base-Base interactions energy: -419.809 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.004 local terms energy: -147.060133 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -549.810042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.810042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.149605 (E_RNA) where: Base-Base interactions energy: -407.821 where: short stacking energy: -152.537 Base-Backbone interact. energy: -0.298 local terms energy: -142.030298 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -46.735 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: 119 Temperature: 1.250000 Total energy: -512.427724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.427724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.003422 (E_RNA) where: Base-Base interactions energy: -378.453 where: short stacking energy: -144.335 Base-Backbone interact. energy: 1.768 local terms energy: -136.318685 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -40.459 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: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -550.331791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.331791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.797555 (E_RNA) where: Base-Base interactions energy: -403.039 where: short stacking energy: -153.267 Base-Backbone interact. energy: -0.004 local terms energy: -147.754704 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -492.923781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.923781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.899103 (E_RNA) where: Base-Base interactions energy: -370.390 where: short stacking energy: -133.659 Base-Backbone interact. energy: -0.403 local terms energy: -123.106205 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -599.482408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.482408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.725047 (E_RNA) where: Base-Base interactions energy: -438.026 where: short stacking energy: -172.691 Base-Backbone interact. energy: -0.001 local terms energy: -162.672694 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -590.386008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.386008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.601681 (E_RNA) where: Base-Base interactions energy: -426.986 where: short stacking energy: -161.875 Base-Backbone interact. energy: -0.001 local terms energy: -163.834501 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -577.753297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.753297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.049040 (E_RNA) where: Base-Base interactions energy: -420.109 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.018 local terms energy: -157.922434 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -583.074543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.074543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.128753 (E_RNA) where: Base-Base interactions energy: -427.801 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.011 local terms energy: -156.282065 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -582.239519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.239519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.531928 (E_RNA) where: Base-Base interactions energy: -417.708 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.576 local terms energy: -164.246984 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -562.695767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.695767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.084459 (E_RNA) where: Base-Base interactions energy: -415.318 where: short stacking energy: -159.594 Base-Backbone interact. energy: -0.004 local terms energy: -147.762459 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -52.030 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: 120 Temperature: 1.200000 Total energy: -556.797215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.797215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.130663 (E_RNA) where: Base-Base interactions energy: -404.980 where: short stacking energy: -154.933 Base-Backbone interact. energy: -0.042 local terms energy: -152.109304 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -49.437 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: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -508.655963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.655963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.361631 (E_RNA) where: Base-Base interactions energy: -367.241 where: short stacking energy: -138.456 Base-Backbone interact. energy: -0.598 local terms energy: -141.523138 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -544.034734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.034734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.295092 (E_RNA) where: Base-Base interactions energy: -405.368 where: short stacking energy: -152.559 Base-Backbone interact. energy: -0.003 local terms energy: -138.923825 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -46.715 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: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -464.660731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.660731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.082936 (E_RNA) where: Base-Base interactions energy: -350.595 where: short stacking energy: -130.544 Base-Backbone interact. energy: 0.203 local terms energy: -118.690960 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -33.649 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -602.991423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.991423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.220899 (E_RNA) where: Base-Base interactions energy: -435.869 where: short stacking energy: -170.168 Base-Backbone interact. energy: -0.000 local terms energy: -167.771505 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -586.808656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.808656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.156009 (E_RNA) where: Base-Base interactions energy: -423.621 where: short stacking energy: -158.899 Base-Backbone interact. energy: -0.001 local terms energy: -163.533617 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -583.268428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.268428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.463154 (E_RNA) where: Base-Base interactions energy: -423.453 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.001 local terms energy: -160.009420 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -576.347545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.347545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.694720 (E_RNA) where: Base-Base interactions energy: -412.469 where: short stacking energy: -156.623 Base-Backbone interact. energy: -0.001 local terms energy: -164.224805 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -51.187 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: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -575.786449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.786449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.996626 (E_RNA) where: Base-Base interactions energy: -417.483 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.279 local terms energy: -158.795133 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -557.729584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.729584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.107869 (E_RNA) where: Base-Base interactions energy: -410.561 where: short stacking energy: -152.142 Base-Backbone interact. energy: -0.001 local terms energy: -147.546053 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -561.954164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.954164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.293421 (E_RNA) where: Base-Base interactions energy: -406.326 where: short stacking energy: -155.511 Base-Backbone interact. energy: -0.003 local terms energy: -157.120365 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -549.943744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.943744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.209278 (E_RNA) where: Base-Base interactions energy: -407.840 where: short stacking energy: -154.560 Base-Backbone interact. energy: -0.001 local terms energy: -142.368305 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -496.507659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.507659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.661724 (E_RNA) where: Base-Base interactions energy: -374.132 where: short stacking energy: -140.638 Base-Backbone interact. energy: 0.146 local terms energy: -123.675737 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -452.687736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.687736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.925118 (E_RNA) where: Base-Base interactions energy: -335.002 where: short stacking energy: -124.441 Base-Backbone interact. energy: -1.808 local terms energy: -120.115128 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -597.230212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.230212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.677716 (E_RNA) where: Base-Base interactions energy: -431.004 where: short stacking energy: -166.480 Base-Backbone interact. energy: 0.075 local terms energy: -166.802466 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.448 (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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -585.804091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.804091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.107033 (E_RNA) where: Base-Base interactions energy: -420.731 where: short stacking energy: -163.664 Base-Backbone interact. energy: -0.009 local terms energy: -165.367596 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -590.193729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.193729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.340882 (E_RNA) where: Base-Base interactions energy: -415.421 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.473 local terms energy: -174.446737 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -50.782 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: 122 Temperature: 1.050000 Total energy: -577.575112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.575112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.648078 (E_RNA) where: Base-Base interactions energy: -421.457 where: short stacking energy: -158.402 Base-Backbone interact. energy: -0.003 local terms energy: -160.336927 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -571.889794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.889794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.210612 (E_RNA) where: Base-Base interactions energy: -419.333 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.122 local terms energy: -152.754902 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -49.777 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: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -565.339238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.339238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.111581 (E_RNA) where: Base-Base interactions energy: -408.249 where: short stacking energy: -161.304 Base-Backbone interact. energy: -0.007 local terms energy: -157.855803 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -560.802781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.802781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.213922 (E_RNA) where: Base-Base interactions energy: -416.436 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.006 local terms energy: -144.772471 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -563.992365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.992365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.218706 (E_RNA) where: Base-Base interactions energy: -413.646 where: short stacking energy: -151.953 Base-Backbone interact. energy: -0.122 local terms energy: -150.451025 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -48.781 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: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -497.316761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.316761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.787696 (E_RNA) where: Base-Base interactions energy: -374.715 where: short stacking energy: -137.646 Base-Backbone interact. energy: -0.624 local terms energy: -122.448972 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -501.933305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.933305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.576385 (E_RNA) where: Base-Base interactions energy: -373.136 where: short stacking energy: -137.819 Base-Backbone interact. energy: 0.216 local terms energy: -129.656655 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -37.926 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: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -594.012517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.012517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.363604 (E_RNA) where: Base-Base interactions energy: -429.434 where: short stacking energy: -168.799 Base-Backbone interact. energy: -0.239 local terms energy: -164.884558 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -34.340 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -594.949695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.949695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.224510 (E_RNA) where: Base-Base interactions energy: -429.085 where: short stacking energy: -169.754 Base-Backbone interact. energy: -0.002 local terms energy: -166.137706 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -579.853838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.853838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.014642 (E_RNA) where: Base-Base interactions energy: -425.010 where: short stacking energy: -161.468 Base-Backbone interact. energy: -0.178 local terms energy: -154.826501 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -569.926179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.926179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.098268 (E_RNA) where: Base-Base interactions energy: -402.184 where: short stacking energy: -153.475 Base-Backbone interact. energy: -0.006 local terms energy: -167.908552 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -49.741 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: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -580.373102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.373102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.594430 (E_RNA) where: Base-Base interactions energy: -421.375 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.042 local terms energy: -159.272813 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -568.519711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.519711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.722747 (E_RNA) where: Base-Base interactions energy: -420.209 where: short stacking energy: -158.073 Base-Backbone interact. energy: -0.041 local terms energy: -148.472226 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -48.537 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: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -556.822794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.822794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.543366 (E_RNA) where: Base-Base interactions energy: -408.545 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.070 local terms energy: -148.928669 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -546.560513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.560513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.819927 (E_RNA) where: Base-Base interactions energy: -411.521 where: short stacking energy: -151.100 Base-Backbone interact. energy: -0.001 local terms energy: -135.677161 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -493.994740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.994740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.058647 (E_RNA) where: Base-Base interactions energy: -365.054 where: short stacking energy: -134.079 Base-Backbone interact. energy: -0.013 local terms energy: -129.991458 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -41.387 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: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -482.284065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.284065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.746061 (E_RNA) where: Base-Base interactions energy: -361.018 where: short stacking energy: -123.679 Base-Backbone interact. energy: 0.118 local terms energy: -122.846037 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -35.703 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -597.447686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.447686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.670007 (E_RNA) where: Base-Base interactions energy: -440.744 where: short stacking energy: -169.810 Base-Backbone interact. energy: -0.001 local terms energy: -158.378769 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -593.501157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.501157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.590722 (E_RNA) where: Base-Base interactions energy: -425.738 where: short stacking energy: -162.153 Base-Backbone interact. energy: -0.000 local terms energy: -167.852564 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -51.934 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: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -584.820417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.820417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.146703 (E_RNA) where: Base-Base interactions energy: -414.501 where: short stacking energy: -155.929 Base-Backbone interact. energy: -0.003 local terms energy: -170.642046 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -570.180505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.180505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.538291 (E_RNA) where: Base-Base interactions energy: -421.500 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.006 local terms energy: -149.032421 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -569.405800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.405800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.713135 (E_RNA) where: Base-Base interactions energy: -413.150 where: short stacking energy: -158.466 Base-Backbone interact. energy: -0.005 local terms energy: -156.558960 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -574.204020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.204020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.528981 (E_RNA) where: Base-Base interactions energy: -416.828 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.002 local terms energy: -157.699118 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -542.264872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.264872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.453385 (E_RNA) where: Base-Base interactions energy: -396.469 where: short stacking energy: -147.974 Base-Backbone interact. energy: -0.016 local terms energy: -146.013384 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -553.584295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.584295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.726903 (E_RNA) where: Base-Base interactions energy: -407.243 where: short stacking energy: -152.474 Base-Backbone interact. energy: -0.001 local terms energy: -146.482825 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -494.610253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.610253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.409876 (E_RNA) where: Base-Base interactions energy: -369.865 where: short stacking energy: -133.439 Base-Backbone interact. energy: -0.326 local terms energy: -125.218205 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -488.586408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.586408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.335899 (E_RNA) where: Base-Base interactions energy: -345.558 where: short stacking energy: -125.427 Base-Backbone interact. energy: -0.025 local terms energy: -144.752313 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -594.443244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.443244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.483888 (E_RNA) where: Base-Base interactions energy: -435.115 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.015 local terms energy: -159.559128 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -591.322118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.322118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.391528 (E_RNA) where: Base-Base interactions energy: -424.116 where: short stacking energy: -156.494 Base-Backbone interact. energy: -0.127 local terms energy: -167.148739 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -50.428 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: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -580.195174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.195174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.874380 (E_RNA) where: Base-Base interactions energy: -420.337 where: short stacking energy: -160.048 Base-Backbone interact. energy: -0.446 local terms energy: -160.092283 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -49.376 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: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -574.154562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.154562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.313496 (E_RNA) where: Base-Base interactions energy: -418.269 where: short stacking energy: -158.747 Base-Backbone interact. energy: -0.291 local terms energy: -155.753010 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -573.814250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.814250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.255830 (E_RNA) where: Base-Base interactions energy: -414.393 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.000 local terms energy: -159.862595 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -48.916 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: 125 Temperature: 1.150000 Total energy: -572.033686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.033686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.273762 (E_RNA) where: Base-Base interactions energy: -422.851 where: short stacking energy: -164.508 Base-Backbone interact. energy: -0.008 local terms energy: -149.415114 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -48.983 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: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -555.070804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.070804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.793122 (E_RNA) where: Base-Base interactions energy: -405.130 where: short stacking energy: -155.059 Base-Backbone interact. energy: -0.003 local terms energy: -150.659808 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -549.783329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.783329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.191565 (E_RNA) where: Base-Base interactions energy: -409.029 where: short stacking energy: -152.858 Base-Backbone interact. energy: -0.003 local terms energy: -141.159824 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -484.544183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.544183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.863387 (E_RNA) where: Base-Base interactions energy: -361.519 where: short stacking energy: -131.491 Base-Backbone interact. energy: -0.491 local terms energy: -127.853848 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 5.319 (S_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: -482.236733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.236733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.602838 (E_RNA) where: Base-Base interactions energy: -350.621 where: short stacking energy: -121.713 Base-Backbone interact. energy: -0.101 local terms energy: -133.880801 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -591.713810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.713810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.830839 (E_RNA) where: Base-Base interactions energy: -426.040 where: short stacking energy: -165.972 Base-Backbone interact. energy: -0.008 local terms energy: -165.783734 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -597.964220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.964220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.300747 (E_RNA) where: Base-Base interactions energy: -432.221 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.001 local terms energy: -166.078583 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -50.480 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: 126 Temperature: 1.000000 Total energy: -574.846628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.846628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.035430 (E_RNA) where: Base-Base interactions energy: -425.249 where: short stacking energy: -158.298 Base-Backbone interact. energy: 0.464 local terms energy: -150.250498 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -50.793 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: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -580.932772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.932772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.092508 (E_RNA) where: Base-Base interactions energy: -419.613 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.160 local terms energy: -161.320040 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -50.333 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: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -569.503671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.503671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.870978 (E_RNA) where: Base-Base interactions energy: -420.554 where: short stacking energy: -163.572 Base-Backbone interact. energy: 0.038 local terms energy: -149.354602 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -49.670 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: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -571.847931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.847931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.012308 (E_RNA) where: Base-Base interactions energy: -410.998 where: short stacking energy: -159.473 Base-Backbone interact. energy: -0.123 local terms energy: -160.891382 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -546.342964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.342964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.496860 (E_RNA) where: Base-Base interactions energy: -397.321 where: short stacking energy: -148.076 Base-Backbone interact. energy: 0.636 local terms energy: -149.812082 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -47.464 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: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -558.333249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.333249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.775784 (E_RNA) where: Base-Base interactions energy: -406.704 where: short stacking energy: -152.089 Base-Backbone interact. energy: -0.000 local terms energy: -152.071308 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -48.096 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: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -504.042646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.042646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.682174 (E_RNA) where: Base-Base interactions energy: -381.893 where: short stacking energy: -136.101 Base-Backbone interact. energy: -0.058 local terms energy: -122.730688 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -39.422 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: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -499.045162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.045162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.530790 (E_RNA) where: Base-Base interactions energy: -372.053 where: short stacking energy: -133.874 Base-Backbone interact. energy: -1.767 local terms energy: -126.710662 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -595.101773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.101773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.390785 (E_RNA) where: Base-Base interactions energy: -428.909 where: short stacking energy: -164.060 Base-Backbone interact. energy: 0.125 local terms energy: -166.606694 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -596.285793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.285793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.415744 (E_RNA) where: Base-Base interactions energy: -434.951 where: short stacking energy: -162.682 Base-Backbone interact. energy: -0.001 local terms energy: -161.464495 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -579.652795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.652795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.375700 (E_RNA) where: Base-Base interactions energy: -417.088 where: short stacking energy: -157.875 Base-Backbone interact. energy: -0.004 local terms energy: -163.283154 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -591.164065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.164065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.574675 (E_RNA) where: Base-Base interactions energy: -426.198 where: short stacking energy: -160.509 Base-Backbone interact. energy: -0.001 local terms energy: -165.376351 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -51.223 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: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -554.220637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.220637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.445706 (E_RNA) where: Base-Base interactions energy: -405.154 where: short stacking energy: -152.548 Base-Backbone interact. energy: -0.094 local terms energy: -149.197423 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -561.360454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.360454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.577847 (E_RNA) where: Base-Base interactions energy: -413.558 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.001 local terms energy: -148.019125 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -561.850853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.850853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.041173 (E_RNA) where: Base-Base interactions energy: -418.503 where: short stacking energy: -160.359 Base-Backbone interact. energy: 0.444 local terms energy: -143.981752 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -548.166964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.166964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.829837 (E_RNA) where: Base-Base interactions energy: -396.522 where: short stacking energy: -149.921 Base-Backbone interact. energy: -0.002 local terms energy: -152.305634 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -47.304 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: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -494.637919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.637919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.982640 (E_RNA) where: Base-Base interactions energy: -373.241 where: short stacking energy: -135.412 Base-Backbone interact. energy: -0.294 local terms energy: -121.447321 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -496.240724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.240724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.805522 (E_RNA) where: Base-Base interactions energy: -370.614 where: short stacking energy: -132.226 Base-Backbone interact. energy: -1.529 local terms energy: -124.662079 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -593.245433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.245433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.505769 (E_RNA) where: Base-Base interactions energy: -421.034 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.413 local terms energy: -172.058532 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -50.095 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: -603.328434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.328434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.481362 (E_RNA) where: Base-Base interactions energy: -437.895 where: short stacking energy: -169.156 Base-Backbone interact. energy: -0.000 local terms energy: -165.585648 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -582.935641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.935641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.291322 (E_RNA) where: Base-Base interactions energy: -419.375 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.001 local terms energy: -163.915855 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -52.021 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: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -577.813452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.813452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.918489 (E_RNA) where: Base-Base interactions energy: -418.532 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.002 local terms energy: -159.487001 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -561.805683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.805683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.857871 (E_RNA) where: Base-Base interactions energy: -419.284 where: short stacking energy: -157.417 Base-Backbone interact. energy: -0.002 local terms energy: -142.572281 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -50.470 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: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -554.944836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.944836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.991769 (E_RNA) where: Base-Base interactions energy: -406.057 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.133 local terms energy: -149.801511 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -559.871685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.871685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.225637 (E_RNA) where: Base-Base interactions energy: -416.513 where: short stacking energy: -159.235 Base-Backbone interact. energy: -0.001 local terms energy: -143.710833 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -46.456 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: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -555.189892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.189892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.989458 (E_RNA) where: Base-Base interactions energy: -400.224 where: short stacking energy: -149.125 Base-Backbone interact. energy: -0.001 local terms energy: -155.764721 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -518.606564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.606564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.118259 (E_RNA) where: Base-Base interactions energy: -385.507 where: short stacking energy: -142.236 Base-Backbone interact. energy: -0.011 local terms energy: -133.600101 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -477.963867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.963867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.222696 (E_RNA) where: Base-Base interactions energy: -349.799 where: short stacking energy: -129.001 Base-Backbone interact. energy: -0.611 local terms energy: -130.813097 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 3.259 (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: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -590.746377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.746377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.045598 (E_RNA) where: Base-Base interactions energy: -428.707 where: short stacking energy: -162.694 Base-Backbone interact. energy: -0.001 local terms energy: -162.337567 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -47.967 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: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -595.184892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.184892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.441971 (E_RNA) where: Base-Base interactions energy: -424.786 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.043 local terms energy: -170.612775 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -587.385771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.385771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.682406 (E_RNA) where: Base-Base interactions energy: -424.186 where: short stacking energy: -165.826 Base-Backbone interact. energy: -0.001 local terms energy: -163.495172 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 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: -579.128559 (E_RNA) where: Base-Base interactions energy: -419.238 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.004 local terms energy: -159.886572 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -48.824 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: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -566.688490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.688490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.614572 (E_RNA) where: Base-Base interactions energy: -412.444 where: short stacking energy: -159.159 Base-Backbone interact. energy: -0.043 local terms energy: -155.128216 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.926 (S_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: 129 Temperature: 1.150000 Total energy: -560.769208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.769208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.876897 (E_RNA) where: Base-Base interactions energy: -414.497 where: short stacking energy: -161.093 Base-Backbone interact. energy: -0.001 local terms energy: -146.838245 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -567.805420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.805420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.929813 (E_RNA) where: Base-Base interactions energy: -405.389 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.007 local terms energy: -163.533543 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -558.621585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.621585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.965482 (E_RNA) where: Base-Base interactions energy: -404.152 where: short stacking energy: -152.553 Base-Backbone interact. energy: -0.001 local terms energy: -154.811869 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -496.842999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.842999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.741784 (E_RNA) where: Base-Base interactions energy: -369.505 where: short stacking energy: -136.153 Base-Backbone interact. energy: -0.108 local terms energy: -128.128608 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -486.236198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.236198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.342763 (E_RNA) where: Base-Base interactions energy: -356.177 where: short stacking energy: -126.491 Base-Backbone interact. energy: -0.229 local terms energy: -130.937265 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -581.187121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.187121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.325801 (E_RNA) where: Base-Base interactions energy: -420.223 where: short stacking energy: -159.198 Base-Backbone interact. energy: -0.083 local terms energy: -161.019980 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -50.434 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: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -601.949269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.949269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.553139 (E_RNA) where: Base-Base interactions energy: -429.404 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.574 local terms energy: -172.574328 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -49.531 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: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -584.456440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.456440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.652914 (E_RNA) where: Base-Base interactions energy: -419.979 where: short stacking energy: -160.930 Base-Backbone interact. energy: -0.001 local terms energy: -164.673004 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -575.504233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.504233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.148594 (E_RNA) where: Base-Base interactions energy: -422.961 where: short stacking energy: -160.400 Base-Backbone interact. energy: -0.001 local terms energy: -154.148397 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -570.154504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.154504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.275204 (E_RNA) where: Base-Base interactions energy: -414.103 where: short stacking energy: -156.260 Base-Backbone interact. energy: -0.001 local terms energy: -156.483363 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -560.111778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.111778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.246261 (E_RNA) where: Base-Base interactions energy: -415.453 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.001 local terms energy: -144.791708 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -552.285130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.285130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.521190 (E_RNA) where: Base-Base interactions energy: -400.209 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.004 local terms energy: -152.308295 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -556.827989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.827989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.183766 (E_RNA) where: Base-Base interactions energy: -407.868 where: short stacking energy: -155.732 Base-Backbone interact. energy: 0.034 local terms energy: -149.349226 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -503.498517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.498517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.726968 (E_RNA) where: Base-Base interactions energy: -369.945 where: short stacking energy: -134.307 Base-Backbone interact. energy: 1.680 local terms energy: -136.461967 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -40.264 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: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -471.984894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.984894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.256653 (E_RNA) where: Base-Base interactions energy: -342.128 where: short stacking energy: -128.111 Base-Backbone interact. energy: -0.504 local terms energy: -132.623984 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -590.044843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.044843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.314440 (E_RNA) where: Base-Base interactions energy: -424.373 where: short stacking energy: -161.327 Base-Backbone interact. energy: -0.169 local terms energy: -165.771808 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -50.089 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: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -592.865520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.865520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.025122 (E_RNA) where: Base-Base interactions energy: -426.032 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.001 local terms energy: -166.992540 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -49.536 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: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -589.192569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.192569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.384481 (E_RNA) where: Base-Base interactions energy: -423.281 where: short stacking energy: -159.621 Base-Backbone interact. energy: -0.002 local terms energy: -166.101622 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -51.449 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: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -573.008467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.008467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.257451 (E_RNA) where: Base-Base interactions energy: -421.366 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.241 local terms energy: -151.650935 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -568.132452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.132452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.740443 (E_RNA) where: Base-Base interactions energy: -418.088 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.158 local terms energy: -150.494309 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -574.588666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.588666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.897786 (E_RNA) where: Base-Base interactions energy: -417.660 where: short stacking energy: -158.231 Base-Backbone interact. energy: -0.241 local terms energy: -156.996733 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -552.023314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.023314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.369097 (E_RNA) where: Base-Base interactions energy: -401.948 where: short stacking energy: -152.355 Base-Backbone interact. energy: -0.282 local terms energy: -150.139021 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -552.543520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.543520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.833595 (E_RNA) where: Base-Base interactions energy: -416.210 where: short stacking energy: -159.634 Base-Backbone interact. energy: -0.012 local terms energy: -136.611026 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -51.120 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: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -493.893489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.893489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.465464 (E_RNA) where: Base-Base interactions energy: -368.288 where: short stacking energy: -131.553 Base-Backbone interact. energy: -0.217 local terms energy: -125.960971 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -484.202596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.202596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.152061 (E_RNA) where: Base-Base interactions energy: -366.065 where: short stacking energy: -134.913 Base-Backbone interact. energy: 2.909 local terms energy: -122.995835 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -597.041698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.041698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.210613 (E_RNA) where: Base-Base interactions energy: -437.862 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.001 local terms energy: -159.348394 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -47.513 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: 132 Temperature: 0.950000 Total energy: -589.221875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.221875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.341621 (E_RNA) where: Base-Base interactions energy: -427.736 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.003 local terms energy: -161.602803 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -53.159 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -578.743824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.743824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.097153 (E_RNA) where: Base-Base interactions energy: -426.313 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.587 local terms energy: -152.197043 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -576.339640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.339640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.543349 (E_RNA) where: Base-Base interactions energy: -423.865 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.004 local terms energy: -152.674303 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -48.702 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: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -580.171256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.171256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.273404 (E_RNA) where: Base-Base interactions energy: -423.050 where: short stacking energy: -158.290 Base-Backbone interact. energy: -0.159 local terms energy: -157.064187 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -46.514 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: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -570.470142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.470142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.853300 (E_RNA) where: Base-Base interactions energy: -414.300 where: short stacking energy: -161.324 Base-Backbone interact. energy: -0.002 local terms energy: -157.304331 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -560.345804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.345804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.800348 (E_RNA) where: Base-Base interactions energy: -417.225 where: short stacking energy: -152.328 Base-Backbone interact. energy: -0.001 local terms energy: -143.574872 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -46.955 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: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -550.663241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.663241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.168966 (E_RNA) where: Base-Base interactions energy: -402.328 where: short stacking energy: -154.984 Base-Backbone interact. energy: -0.005 local terms energy: -148.835661 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -496.140714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.140714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.273010 (E_RNA) where: Base-Base interactions energy: -365.884 where: short stacking energy: -139.708 Base-Backbone interact. energy: -0.657 local terms energy: -130.732574 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -490.850458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.850458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.469114 (E_RNA) where: Base-Base interactions energy: -370.568 where: short stacking energy: -134.499 Base-Backbone interact. energy: -0.188 local terms energy: -120.712326 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -38.874 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: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -600.420814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.420814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.537343 (E_RNA) where: Base-Base interactions energy: -438.403 where: short stacking energy: -169.968 Base-Backbone interact. energy: -0.002 local terms energy: -162.131740 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -594.004685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.004685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.196700 (E_RNA) where: Base-Base interactions energy: -439.821 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.006 local terms energy: -154.370129 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -583.154436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.154436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.375067 (E_RNA) where: Base-Base interactions energy: -417.499 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.009 local terms energy: -165.866751 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -581.173454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.173454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.290430 (E_RNA) where: Base-Base interactions energy: -427.390 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.006 local terms energy: -153.894687 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -564.934579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.934579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.164197 (E_RNA) where: Base-Base interactions energy: -412.925 where: short stacking energy: -162.775 Base-Backbone interact. energy: -0.060 local terms energy: -152.178686 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -558.282515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.282515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.445672 (E_RNA) where: Base-Base interactions energy: -409.664 where: short stacking energy: -150.387 Base-Backbone interact. energy: -0.002 local terms energy: -148.779961 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -546.296775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.296775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.767944 (E_RNA) where: Base-Base interactions energy: -394.061 where: short stacking energy: -154.841 Base-Backbone interact. energy: -0.003 local terms energy: -153.118595 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.471 (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: 133 Temperature: 1.250000 Total energy: -539.375062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.375062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.736517 (E_RNA) where: Base-Base interactions energy: -395.050 where: short stacking energy: -145.915 Base-Backbone interact. energy: -0.002 local terms energy: -144.684966 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -48.309 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: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -483.847806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.847806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.661607 (E_RNA) where: Base-Base interactions energy: -362.713 where: short stacking energy: -131.910 Base-Backbone interact. energy: 2.130 local terms energy: -129.078453 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -34.701 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -482.089410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.089410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.318441 (E_RNA) where: Base-Base interactions energy: -358.049 where: short stacking energy: -132.043 Base-Backbone interact. energy: -0.053 local terms energy: -125.216197 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -44.245 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -600.001657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.001657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.358905 (E_RNA) where: Base-Base interactions energy: -428.887 where: short stacking energy: -169.559 Base-Backbone interact. energy: -0.042 local terms energy: -171.429861 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -51.456 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: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -587.876374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.876374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.053179 (E_RNA) where: Base-Base interactions energy: -423.965 where: short stacking energy: -158.733 Base-Backbone interact. energy: -0.006 local terms energy: -164.082109 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -49.096 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: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -572.222621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.222621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.408265 (E_RNA) where: Base-Base interactions energy: -424.237 where: short stacking energy: -160.215 Base-Backbone interact. energy: -0.043 local terms energy: -148.128136 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -47.554 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: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -578.371581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.371581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.518733 (E_RNA) where: Base-Base interactions energy: -419.582 where: short stacking energy: -157.263 Base-Backbone interact. energy: -0.002 local terms energy: -158.934852 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -563.037578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.037578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.150035 (E_RNA) where: Base-Base interactions energy: -420.516 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.041 local terms energy: -142.592730 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -49.551 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: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -550.209986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.209986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.213272 (E_RNA) where: Base-Base interactions energy: -406.442 where: short stacking energy: -149.245 Base-Backbone interact. energy: -0.052 local terms energy: -143.719657 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -552.197501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.197501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.744155 (E_RNA) where: Base-Base interactions energy: -411.691 where: short stacking energy: -157.931 Base-Backbone interact. energy: -0.008 local terms energy: -141.768874 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -531.742686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.742686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.147389 (E_RNA) where: Base-Base interactions energy: -399.252 where: short stacking energy: -148.071 Base-Backbone interact. energy: -0.042 local terms energy: -133.129378 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -492.333871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.333871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.981452 (E_RNA) where: Base-Base interactions energy: -363.722 where: short stacking energy: -128.097 Base-Backbone interact. energy: 1.547 local terms energy: -133.807024 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -470.535095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.535095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.690586 (E_RNA) where: Base-Base interactions energy: -351.723 where: short stacking energy: -130.454 Base-Backbone interact. energy: -0.592 local terms energy: -124.376275 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 6.155 (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: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -598.868083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.868083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.064774 (E_RNA) where: Base-Base interactions energy: -435.581 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.004 local terms energy: -163.479856 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -583.767608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.767608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.898264 (E_RNA) where: Base-Base interactions energy: -425.343 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.058 local terms energy: -158.497615 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -48.409 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: 135 Temperature: 1.000000 Total energy: -581.000613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.000613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.104040 (E_RNA) where: Base-Base interactions energy: -429.797 where: short stacking energy: -166.479 Base-Backbone interact. energy: -0.000 local terms energy: -151.306619 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -594.019719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.019719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.297163 (E_RNA) where: Base-Base interactions energy: -431.176 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.001 local terms energy: -163.120351 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -570.991313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.991313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.293159 (E_RNA) where: Base-Base interactions energy: -414.680 where: short stacking energy: -154.872 Base-Backbone interact. energy: -0.002 local terms energy: -156.610908 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -567.985621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.985621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.098730 (E_RNA) where: Base-Base interactions energy: -422.722 where: short stacking energy: -164.567 Base-Backbone interact. energy: -0.005 local terms energy: -145.371913 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -562.323612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.323612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.428249 (E_RNA) where: Base-Base interactions energy: -410.691 where: short stacking energy: -156.639 Base-Backbone interact. energy: 0.699 local terms energy: -152.491021 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -500.683289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.683289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.608804 (E_RNA) where: Base-Base interactions energy: -375.261 where: short stacking energy: -139.438 Base-Backbone interact. energy: -0.380 local terms energy: -125.966950 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 0.926 (S_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: 135 Temperature: 1.300000 Total energy: -536.690140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.690140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.330534 (E_RNA) where: Base-Base interactions energy: -397.840 where: short stacking energy: -149.644 Base-Backbone interact. energy: 1.446 local terms energy: -140.936010 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -48.178 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: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -521.626808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.626808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.961124 (E_RNA) where: Base-Base interactions energy: -390.525 where: short stacking energy: -147.786 Base-Backbone interact. energy: -0.001 local terms energy: -131.435260 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -597.340340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.340340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.505276 (E_RNA) where: Base-Base interactions energy: -439.207 where: short stacking energy: -170.151 Base-Backbone interact. energy: -0.009 local terms energy: -158.289074 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -51.065 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: 136 Temperature: 0.950000 Total energy: -579.671094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.671094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.959071 (E_RNA) where: Base-Base interactions energy: -424.551 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.013 local terms energy: -155.395669 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -51.248 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: 136 Temperature: 1.000000 Total energy: -595.768552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.768552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.982563 (E_RNA) where: Base-Base interactions energy: -428.290 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.000 local terms energy: -167.692524 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -52.006 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: 136 Temperature: 1.050000 Total energy: -577.057521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.057521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.188334 (E_RNA) where: Base-Base interactions energy: -422.380 where: short stacking energy: -158.573 Base-Backbone interact. energy: -0.281 local terms energy: -154.528199 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -573.512873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.512873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.149296 (E_RNA) where: Base-Base interactions energy: -414.963 where: short stacking energy: -160.826 Base-Backbone interact. energy: -0.006 local terms energy: -159.180130 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -561.814853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.814853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.326209 (E_RNA) where: Base-Base interactions energy: -403.264 where: short stacking energy: -149.359 Base-Backbone interact. energy: -0.003 local terms energy: -159.060077 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -563.400820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.400820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.815577 (E_RNA) where: Base-Base interactions energy: -423.282 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.632 local terms energy: -140.278371 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -498.752610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.752610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.486001 (E_RNA) where: Base-Base interactions energy: -377.845 where: short stacking energy: -138.420 Base-Backbone interact. energy: 2.615 local terms energy: -125.200864 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -540.435162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.435162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.633130 (E_RNA) where: Base-Base interactions energy: -398.554 where: short stacking energy: -155.624 Base-Backbone interact. energy: -0.008 local terms energy: -142.071402 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -541.231258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.231258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.467429 (E_RNA) where: Base-Base interactions energy: -407.186 where: short stacking energy: -153.528 Base-Backbone interact. energy: -0.042 local terms energy: -134.239365 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -595.118578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.118578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.277620 (E_RNA) where: Base-Base interactions energy: -423.728 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.005 local terms energy: -171.545236 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -596.171986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.171986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.392592 (E_RNA) where: Base-Base interactions energy: -435.742 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.000 local terms energy: -160.650473 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -49.985 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: 137 Temperature: 1.000000 Total energy: -581.466285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.466285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.806171 (E_RNA) where: Base-Base interactions energy: -417.695 where: short stacking energy: -160.009 Base-Backbone interact. energy: -0.003 local terms energy: -164.108330 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -587.659050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.659050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.839091 (E_RNA) where: Base-Base interactions energy: -426.443 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.003 local terms energy: -161.393360 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -51.791 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: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -569.993218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.993218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.356020 (E_RNA) where: Base-Base interactions energy: -418.152 where: short stacking energy: -160.901 Base-Backbone interact. energy: -0.588 local terms energy: -151.616096 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -50.791 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: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -563.021303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.021303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.155439 (E_RNA) where: Base-Base interactions energy: -409.001 where: short stacking energy: -153.079 Base-Backbone interact. energy: -0.787 local terms energy: -153.367594 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -546.730887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.730887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.287611 (E_RNA) where: Base-Base interactions energy: -407.588 where: short stacking energy: -157.184 Base-Backbone interact. energy: -0.002 local terms energy: -140.851793 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -535.912769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.912769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.525891 (E_RNA) where: Base-Base interactions energy: -387.088 where: short stacking energy: -139.726 Base-Backbone interact. energy: -0.014 local terms energy: -149.423718 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -46.996 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: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -477.175428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.175428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.189549 (E_RNA) where: Base-Base interactions energy: -351.705 where: short stacking energy: -129.854 Base-Backbone interact. energy: -0.785 local terms energy: -125.699675 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -530.026145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.026145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.142007 (E_RNA) where: Base-Base interactions energy: -402.975 where: short stacking energy: -152.094 Base-Backbone interact. energy: -0.005 local terms energy: -127.162797 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -46.529 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: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -597.066522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.066522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.295986 (E_RNA) where: Base-Base interactions energy: -435.313 where: short stacking energy: -167.625 Base-Backbone interact. energy: -0.004 local terms energy: -161.978397 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -589.544438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.544438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.681028 (E_RNA) where: Base-Base interactions energy: -414.405 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.241 local terms energy: -175.034393 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -50.018 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: 138 Temperature: 1.000000 Total energy: -583.013790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.013790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.301721 (E_RNA) where: Base-Base interactions energy: -427.396 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.001 local terms energy: -155.904629 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -564.510604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.510604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.705692 (E_RNA) where: Base-Base interactions energy: -421.857 where: short stacking energy: -160.010 Base-Backbone interact. energy: -0.001 local terms energy: -142.847540 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -573.968502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.968502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.142804 (E_RNA) where: Base-Base interactions energy: -420.142 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.006 local terms energy: -153.994453 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -47.912 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: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -567.049522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.049522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.202127 (E_RNA) where: Base-Base interactions energy: -420.382 where: short stacking energy: -158.732 Base-Backbone interact. energy: -0.042 local terms energy: -146.778321 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -539.236545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.236545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.380234 (E_RNA) where: Base-Base interactions energy: -401.287 where: short stacking energy: -145.976 Base-Backbone interact. energy: -0.004 local terms energy: -138.089472 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -534.393034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.393034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.789684 (E_RNA) where: Base-Base interactions energy: -397.026 where: short stacking energy: -142.756 Base-Backbone interact. energy: -0.063 local terms energy: -137.701305 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -47.337 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: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -534.957121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.957121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.124145 (E_RNA) where: Base-Base interactions energy: -397.837 where: short stacking energy: -147.714 Base-Backbone interact. energy: 0.385 local terms energy: -137.672082 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -476.687082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.687082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.582441 (E_RNA) where: Base-Base interactions energy: -352.489 where: short stacking energy: -127.296 Base-Backbone interact. energy: -0.148 local terms energy: -126.086221 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 1.895 (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: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -595.081946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.081946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.121500 (E_RNA) where: Base-Base interactions energy: -431.342 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.001 local terms energy: -163.778298 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -52.371 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: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -591.843161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.843161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.166333 (E_RNA) where: Base-Base interactions energy: -428.383 where: short stacking energy: -164.229 Base-Backbone interact. energy: 0.358 local terms energy: -164.142074 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -52.482 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: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -581.499522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.499522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.837637 (E_RNA) where: Base-Base interactions energy: -422.392 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.010 local terms energy: -159.436262 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -575.949424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.949424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.031899 (E_RNA) where: Base-Base interactions energy: -420.021 where: short stacking energy: -159.780 Base-Backbone interact. energy: -0.001 local terms energy: -156.009406 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -49.176 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: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -561.493415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.493415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.084739 (E_RNA) where: Base-Base interactions energy: -416.507 where: short stacking energy: -160.177 Base-Backbone interact. energy: -0.050 local terms energy: -145.528014 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -554.748707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.748707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.119945 (E_RNA) where: Base-Base interactions energy: -408.496 where: short stacking energy: -157.836 Base-Backbone interact. energy: -0.006 local terms energy: -146.618379 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -48.039 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: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -548.601049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.601049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.033876 (E_RNA) where: Base-Base interactions energy: -416.459 where: short stacking energy: -160.512 Base-Backbone interact. energy: -0.001 local terms energy: -132.573569 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -542.645510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.645510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.312777 (E_RNA) where: Base-Base interactions energy: -407.673 where: short stacking energy: -149.399 Base-Backbone interact. energy: -0.001 local terms energy: -135.639348 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -46.601 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: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -525.250611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.250611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.906831 (E_RNA) where: Base-Base interactions energy: -386.456 where: short stacking energy: -144.741 Base-Backbone interact. energy: -0.003 local terms energy: -139.447766 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -44.673 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: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -478.075399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.075399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.896893 (E_RNA) where: Base-Base interactions energy: -348.716 where: short stacking energy: -121.861 Base-Backbone interact. energy: 2.303 local terms energy: -134.483857 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -595.944773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.944773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.368570 (E_RNA) where: Base-Base interactions energy: -429.375 where: short stacking energy: -167.808 Base-Backbone interact. energy: -0.437 local terms energy: -166.556679 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -50.877 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: 140 Temperature: 0.950000 Total energy: -594.224030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.224030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.435578 (E_RNA) where: Base-Base interactions energy: -428.874 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.006 local terms energy: -165.555091 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -53.153 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -582.949795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.949795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.495534 (E_RNA) where: Base-Base interactions energy: -421.917 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.001 local terms energy: -161.577919 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -52.382 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: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -583.649922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.649922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.724751 (E_RNA) where: Base-Base interactions energy: -423.936 where: short stacking energy: -163.495 Base-Backbone interact. energy: -0.285 local terms energy: -159.502967 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -572.624241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.624241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.707167 (E_RNA) where: Base-Base interactions energy: -419.616 where: short stacking energy: -160.098 Base-Backbone interact. energy: -0.002 local terms energy: -153.089998 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -565.740408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.740408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.005500 (E_RNA) where: Base-Base interactions energy: -416.594 where: short stacking energy: -159.776 Base-Backbone interact. energy: -0.044 local terms energy: -149.367635 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -563.892480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.892480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.175169 (E_RNA) where: Base-Base interactions energy: -410.344 where: short stacking energy: -155.634 Base-Backbone interact. energy: -0.006 local terms energy: -153.824567 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -48.095 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: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -552.434119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.434119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.437630 (E_RNA) where: Base-Base interactions energy: -410.370 where: short stacking energy: -153.853 Base-Backbone interact. energy: -0.239 local terms energy: -141.828614 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -48.172 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: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -526.410955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.410955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.996054 (E_RNA) where: Base-Base interactions energy: -387.015 where: short stacking energy: -141.569 Base-Backbone interact. energy: -0.005 local terms energy: -139.975925 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -49.006 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: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -466.273332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.273332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.206839 (E_RNA) where: Base-Base interactions energy: -347.674 where: short stacking energy: -123.521 Base-Backbone interact. energy: -0.739 local terms energy: -118.793232 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -35.118 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: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -598.036159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.036159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.234724 (E_RNA) where: Base-Base interactions energy: -431.906 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.001 local terms energy: -166.327888 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -592.052428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.052428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.226777 (E_RNA) where: Base-Base interactions energy: -428.749 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.009 local terms energy: -163.468796 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -584.662519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.662519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.957948 (E_RNA) where: Base-Base interactions energy: -419.840 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.004 local terms energy: -165.113615 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -52.243 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -573.698259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.698259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.087699 (E_RNA) where: Base-Base interactions energy: -418.375 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.001 local terms energy: -155.712137 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -49.861 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: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -569.246445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.246445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.448939 (E_RNA) where: Base-Base interactions energy: -416.511 where: short stacking energy: -163.869 Base-Backbone interact. energy: -0.463 local terms energy: -152.474708 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -562.723391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.723391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.510065 (E_RNA) where: Base-Base interactions energy: -408.990 where: short stacking energy: -157.929 Base-Backbone interact. energy: 0.247 local terms energy: -154.766966 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -549.825574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.825574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.217126 (E_RNA) where: Base-Base interactions energy: -410.041 where: short stacking energy: -156.753 Base-Backbone interact. energy: -0.240 local terms energy: -139.936089 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -544.385979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.385979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.587904 (E_RNA) where: Base-Base interactions energy: -396.375 where: short stacking energy: -148.676 Base-Backbone interact. energy: -0.032 local terms energy: -148.181324 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -539.300683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.300683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.845170 (E_RNA) where: Base-Base interactions energy: -398.678 where: short stacking energy: -150.523 Base-Backbone interact. energy: -0.163 local terms energy: -141.003866 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -472.777588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.777588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.472389 (E_RNA) where: Base-Base interactions energy: -354.219 where: short stacking energy: -135.936 Base-Backbone interact. energy: -1.187 local terms energy: -120.066734 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -596.785474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.785474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.257640 (E_RNA) where: Base-Base interactions energy: -429.137 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.000 local terms energy: -168.119941 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -582.191725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.191725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.500182 (E_RNA) where: Base-Base interactions energy: -419.018 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.001 local terms energy: -163.482103 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -584.096607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.096607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.192222 (E_RNA) where: Base-Base interactions energy: -422.119 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.003 local terms energy: -162.070105 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -568.342284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.342284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.536769 (E_RNA) where: Base-Base interactions energy: -423.525 where: short stacking energy: -158.369 Base-Backbone interact. energy: -0.001 local terms energy: -145.011495 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -571.637009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.637009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.779305 (E_RNA) where: Base-Base interactions energy: -419.256 where: short stacking energy: -164.265 Base-Backbone interact. energy: 0.101 local terms energy: -152.624517 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -556.605528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.605528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.815267 (E_RNA) where: Base-Base interactions energy: -416.583 where: short stacking energy: -153.948 Base-Backbone interact. energy: -0.018 local terms energy: -140.214476 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -551.553698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.553698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.990045 (E_RNA) where: Base-Base interactions energy: -402.316 where: short stacking energy: -151.547 Base-Backbone interact. energy: -0.575 local terms energy: -149.099023 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -48.343 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: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -551.007817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.007817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.136122 (E_RNA) where: Base-Base interactions energy: -401.908 where: short stacking energy: -148.669 Base-Backbone interact. energy: -0.003 local terms energy: -149.462084 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -484.028305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.028305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.956776 (E_RNA) where: Base-Base interactions energy: -363.213 where: short stacking energy: -134.197 Base-Backbone interact. energy: 0.710 local terms energy: -122.453600 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -33.595 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -492.490086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.490086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.213900 (E_RNA) where: Base-Base interactions energy: -367.469 where: short stacking energy: -132.221 Base-Backbone interact. energy: -0.516 local terms energy: -125.228474 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -41.291 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: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -605.920053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.920053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.173361 (E_RNA) where: Base-Base interactions energy: -438.898 where: short stacking energy: -169.947 Base-Backbone interact. energy: -0.004 local terms energy: -167.271545 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -52.608 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -583.225721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.225721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.571645 (E_RNA) where: Base-Base interactions energy: -426.698 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.000 local terms energy: -156.873429 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -575.837345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.837345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.059192 (E_RNA) where: Base-Base interactions energy: -426.481 where: short stacking energy: -167.339 Base-Backbone interact. energy: -0.001 local terms energy: -149.577169 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -48.449 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: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -577.723810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.723810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.944341 (E_RNA) where: Base-Base interactions energy: -419.743 where: short stacking energy: -156.172 Base-Backbone interact. energy: -0.002 local terms energy: -158.199860 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -565.584390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.584390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.739196 (E_RNA) where: Base-Base interactions energy: -415.512 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.002 local terms energy: -150.225141 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -46.037 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: 143 Temperature: 1.150000 Total energy: -557.594173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.594173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.958008 (E_RNA) where: Base-Base interactions energy: -412.228 where: short stacking energy: -156.146 Base-Backbone interact. energy: -0.248 local terms energy: -145.481795 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -549.866660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.866660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.144684 (E_RNA) where: Base-Base interactions energy: -405.699 where: short stacking energy: -153.293 Base-Backbone interact. energy: -0.156 local terms energy: -144.289511 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -47.461 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: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -538.254876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.254876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.037751 (E_RNA) where: Base-Base interactions energy: -386.302 where: short stacking energy: -149.959 Base-Backbone interact. energy: -0.001 local terms energy: -152.735354 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -483.616318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.616318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.464215 (E_RNA) where: Base-Base interactions energy: -362.661 where: short stacking energy: -133.996 Base-Backbone interact. energy: 4.017 local terms energy: -127.819654 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -482.060698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.060698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.473439 (E_RNA) where: Base-Base interactions energy: -355.280 where: short stacking energy: -128.039 Base-Backbone interact. energy: -0.102 local terms energy: -127.091552 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -38.285 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: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -588.709777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.709777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.920247 (E_RNA) where: Base-Base interactions energy: -419.802 where: short stacking energy: -159.773 Base-Backbone interact. energy: -0.242 local terms energy: -168.876462 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -50.987 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: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -593.895510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.895510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.161704 (E_RNA) where: Base-Base interactions energy: -429.077 where: short stacking energy: -162.507 Base-Backbone interact. energy: -0.001 local terms energy: -165.084289 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -599.729700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.729700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.783715 (E_RNA) where: Base-Base interactions energy: -431.739 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.241 local terms energy: -167.804358 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -53.054 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: 144 Temperature: 1.050000 Total energy: -574.061963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.061963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.835188 (E_RNA) where: Base-Base interactions energy: -415.305 where: short stacking energy: -162.331 Base-Backbone interact. energy: -0.260 local terms energy: -159.270467 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -560.837645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.837645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.181156 (E_RNA) where: Base-Base interactions energy: -408.980 where: short stacking energy: -154.675 Base-Backbone interact. energy: -0.178 local terms energy: -152.023548 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -48.603 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: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -574.993615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.993615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.406758 (E_RNA) where: Base-Base interactions energy: -419.733 where: short stacking energy: -162.674 Base-Backbone interact. energy: -0.001 local terms energy: -155.672673 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -554.891912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.891912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.031065 (E_RNA) where: Base-Base interactions energy: -421.297 where: short stacking energy: -160.525 Base-Backbone interact. energy: -0.003 local terms energy: -133.731483 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -546.020657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.020657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.577140 (E_RNA) where: Base-Base interactions energy: -399.363 where: short stacking energy: -149.431 Base-Backbone interact. energy: -0.001 local terms energy: -147.213353 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -47.651 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: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -489.398276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.398276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.908776 (E_RNA) where: Base-Base interactions energy: -350.832 where: short stacking energy: -132.057 Base-Backbone interact. energy: -0.865 local terms energy: -140.683588 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -515.477486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.477486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.976084 (E_RNA) where: Base-Base interactions energy: -388.334 where: short stacking energy: -143.782 Base-Backbone interact. energy: -0.001 local terms energy: -127.640599 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -43.192 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: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -587.891239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.891239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.965840 (E_RNA) where: Base-Base interactions energy: -434.859 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.005 local terms energy: -153.101421 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -590.785799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.785799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.936270 (E_RNA) where: Base-Base interactions energy: -430.858 where: short stacking energy: -162.401 Base-Backbone interact. energy: -0.000 local terms energy: -160.077980 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -581.598276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.598276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.058844 (E_RNA) where: Base-Base interactions energy: -426.480 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.000 local terms energy: -155.578408 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -571.722083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.722083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.993747 (E_RNA) where: Base-Base interactions energy: -420.527 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.127 local terms energy: -151.339707 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -566.702820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.702820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.198721 (E_RNA) where: Base-Base interactions energy: -413.349 where: short stacking energy: -156.300 Base-Backbone interact. energy: 0.131 local terms energy: -153.979917 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -51.065 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: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -567.403109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.403109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.498021 (E_RNA) where: Base-Base interactions energy: -422.147 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.068 local terms energy: -145.283768 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -50.055 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: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -570.153673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.153673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.454492 (E_RNA) where: Base-Base interactions energy: -420.571 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.043 local terms energy: -149.840145 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -47.688 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: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -552.369832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.369832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.559172 (E_RNA) where: Base-Base interactions energy: -408.801 where: short stacking energy: -151.142 Base-Backbone interact. energy: -0.003 local terms energy: -143.755133 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -51.389 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: 145 Temperature: 1.300000 Total energy: -485.969412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.969412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.655522 (E_RNA) where: Base-Base interactions energy: -352.516 where: short stacking energy: -122.300 Base-Backbone interact. energy: 2.557 local terms energy: -137.696963 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 1.686 (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: 145 Temperature: 1.350000 Total energy: -482.458783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.458783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.538341 (E_RNA) where: Base-Base interactions energy: -350.454 where: short stacking energy: -123.643 Base-Backbone interact. energy: -0.001 local terms energy: -133.083840 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -38.734 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: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -599.392279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.392279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.641144 (E_RNA) where: Base-Base interactions energy: -435.753 where: short stacking energy: -169.763 Base-Backbone interact. energy: -0.001 local terms energy: -163.887727 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -50.273 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: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -584.474670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.474670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.667068 (E_RNA) where: Base-Base interactions energy: -433.067 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.004 local terms energy: -151.596507 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -575.917375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.917375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.358758 (E_RNA) where: Base-Base interactions energy: -425.979 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.001 local terms energy: -150.379278 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -50.122 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: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -580.086807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.086807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.442511 (E_RNA) where: Base-Base interactions energy: -415.975 where: short stacking energy: -156.060 Base-Backbone interact. energy: -0.004 local terms energy: -164.463592 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -50.191 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: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -569.728459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.728459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.074421 (E_RNA) where: Base-Base interactions energy: -419.245 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.035 local terms energy: -150.794510 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -546.941406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.941406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.031382 (E_RNA) where: Base-Base interactions energy: -393.427 where: short stacking energy: -150.653 Base-Backbone interact. energy: -0.001 local terms energy: -154.602871 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -50.008 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: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -559.055022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.055022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.586215 (E_RNA) where: Base-Base interactions energy: -408.535 where: short stacking energy: -159.660 Base-Backbone interact. energy: -0.003 local terms energy: -151.048320 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -553.181951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.181951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.400624 (E_RNA) where: Base-Base interactions energy: -412.587 where: short stacking energy: -159.586 Base-Backbone interact. energy: -0.005 local terms energy: -140.808936 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -50.130 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: 146 Temperature: 1.300000 Total energy: -516.997430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.997430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.574370 (E_RNA) where: Base-Base interactions energy: -390.415 where: short stacking energy: -147.885 Base-Backbone interact. energy: -0.781 local terms energy: -126.378439 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -494.010544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.010544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.675461 (E_RNA) where: Base-Base interactions energy: -361.932 where: short stacking energy: -125.104 Base-Backbone interact. energy: -0.151 local terms energy: -132.768709 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -595.132747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.132747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.187558 (E_RNA) where: Base-Base interactions energy: -425.832 where: short stacking energy: -158.776 Base-Backbone interact. energy: -0.001 local terms energy: -169.355019 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -51.548 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: 147 Temperature: 0.950000 Total energy: -588.229059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.229059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.343797 (E_RNA) where: Base-Base interactions energy: -422.684 where: short stacking energy: -164.394 Base-Backbone interact. energy: -0.003 local terms energy: -165.657478 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -582.996993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.996993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.245408 (E_RNA) where: Base-Base interactions energy: -425.331 where: short stacking energy: -161.590 Base-Backbone interact. energy: -0.001 local terms energy: -157.913593 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -572.579161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.579161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.633573 (E_RNA) where: Base-Base interactions energy: -417.389 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.002 local terms energy: -155.242539 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -49.234 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: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -571.443144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.443144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.845093 (E_RNA) where: Base-Base interactions energy: -414.826 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.004 local terms energy: -157.015393 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -50.031 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: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -548.698667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.698667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.100942 (E_RNA) where: Base-Base interactions energy: -399.103 where: short stacking energy: -152.245 Base-Backbone interact. energy: -0.001 local terms energy: -149.997344 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -45.157 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: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -567.904057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.904057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.443942 (E_RNA) where: Base-Base interactions energy: -421.964 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.004 local terms energy: -146.475188 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -542.894525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.894525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.502484 (E_RNA) where: Base-Base interactions energy: -410.507 where: short stacking energy: -155.715 Base-Backbone interact. energy: -0.002 local terms energy: -132.993120 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -500.828156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.828156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.136338 (E_RNA) where: Base-Base interactions energy: -373.029 where: short stacking energy: -134.617 Base-Backbone interact. energy: -0.220 local terms energy: -127.887538 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -470.660645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.660645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.748184 (E_RNA) where: Base-Base interactions energy: -353.247 where: short stacking energy: -131.168 Base-Backbone interact. energy: 1.749 local terms energy: -123.759600 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -582.975351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.975351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.095061 (E_RNA) where: Base-Base interactions energy: -434.073 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.015 local terms energy: -149.007068 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -48.778 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: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -591.719934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.719934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.821435 (E_RNA) where: Base-Base interactions energy: -431.370 where: short stacking energy: -164.897 Base-Backbone interact. energy: -0.282 local terms energy: -160.170132 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -579.254343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.254343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.503747 (E_RNA) where: Base-Base interactions energy: -425.664 where: short stacking energy: -160.846 Base-Backbone interact. energy: -0.001 local terms energy: -153.992072 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -572.129522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.129522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.367679 (E_RNA) where: Base-Base interactions energy: -413.666 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.001 local terms energy: -158.817048 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -555.321371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.321371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.468987 (E_RNA) where: Base-Base interactions energy: -407.395 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.004 local terms energy: -148.069464 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -561.795366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.795366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.994814 (E_RNA) where: Base-Base interactions energy: -414.939 where: short stacking energy: -152.732 Base-Backbone interact. energy: -0.016 local terms energy: -147.039502 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -48.036 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: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -553.006067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.006067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.101447 (E_RNA) where: Base-Base interactions energy: -411.819 where: short stacking energy: -150.120 Base-Backbone interact. energy: -0.008 local terms energy: -141.274351 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -49.535 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: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -571.917277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.917277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.268267 (E_RNA) where: Base-Base interactions energy: -414.080 where: short stacking energy: -161.898 Base-Backbone interact. energy: -0.001 local terms energy: -158.187800 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -524.826519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.826519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.583060 (E_RNA) where: Base-Base interactions energy: -393.871 where: short stacking energy: -150.714 Base-Backbone interact. energy: -0.086 local terms energy: -131.625678 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -44.608 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: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -454.751755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.751755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.025360 (E_RNA) where: Base-Base interactions energy: -344.098 where: short stacking energy: -117.820 Base-Backbone interact. energy: -0.630 local terms energy: -112.297655 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -586.562674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.562674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.720614 (E_RNA) where: Base-Base interactions energy: -429.089 where: short stacking energy: -161.308 Base-Backbone interact. energy: -0.002 local terms energy: -157.629514 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -583.297386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.297386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.508185 (E_RNA) where: Base-Base interactions energy: -421.747 where: short stacking energy: -161.787 Base-Backbone interact. energy: -0.158 local terms energy: -161.603918 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -48.514 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: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -585.745584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.745584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.092666 (E_RNA) where: Base-Base interactions energy: -421.959 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.003 local terms energy: -164.130183 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -50.894 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: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -578.547689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.547689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.913607 (E_RNA) where: Base-Base interactions energy: -427.264 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.002 local terms energy: -151.647266 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -573.204601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.204601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.264242 (E_RNA) where: Base-Base interactions energy: -424.492 where: short stacking energy: -163.286 Base-Backbone interact. energy: -0.002 local terms energy: -148.769881 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -51.255 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: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -562.199236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.199236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.388653 (E_RNA) where: Base-Base interactions energy: -416.320 where: short stacking energy: -153.962 Base-Backbone interact. energy: -0.001 local terms energy: -146.067913 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -47.870 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: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -553.191303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.191303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.516395 (E_RNA) where: Base-Base interactions energy: -410.209 where: short stacking energy: -158.930 Base-Backbone interact. energy: -0.019 local terms energy: -143.288175 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -560.923716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.923716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.158863 (E_RNA) where: Base-Base interactions energy: -410.248 where: short stacking energy: -157.062 Base-Backbone interact. energy: -0.005 local terms energy: -150.906121 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -516.610229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.610229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.794899 (E_RNA) where: Base-Base interactions energy: -386.236 where: short stacking energy: -143.973 Base-Backbone interact. energy: 0.513 local terms energy: -131.072001 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -42.558 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: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -476.872038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.872038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.864923 (E_RNA) where: Base-Base interactions energy: -354.793 where: short stacking energy: -127.236 Base-Backbone interact. energy: -0.465 local terms energy: -123.607503 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -592.328181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.328181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.546451 (E_RNA) where: Base-Base interactions energy: -434.347 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.004 local terms energy: -158.196283 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -50.458 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: 150 Temperature: 0.950000 Total energy: -580.057409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.057409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.666534 (E_RNA) where: Base-Base interactions energy: -426.908 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.041 local terms energy: -153.950329 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -589.719973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.719973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.149354 (E_RNA) where: Base-Base interactions energy: -431.238 where: short stacking energy: -168.483 Base-Backbone interact. energy: -0.001 local terms energy: -158.910259 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -580.533339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.533339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.654433 (E_RNA) where: Base-Base interactions energy: -416.591 where: short stacking energy: -158.044 Base-Backbone interact. energy: -0.000 local terms energy: -164.063518 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -50.048 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: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -578.960721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.960721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.654008 (E_RNA) where: Base-Base interactions energy: -417.961 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.002 local terms energy: -161.691292 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -581.741818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.741818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.019231 (E_RNA) where: Base-Base interactions energy: -414.782 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.002 local terms energy: -167.235505 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -50.590 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: 150 Temperature: 1.200000 Total energy: -549.105215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.105215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.834231 (E_RNA) where: Base-Base interactions energy: -400.113 where: short stacking energy: -156.855 Base-Backbone interact. energy: -0.003 local terms energy: -149.718536 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -549.969616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.969616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.334690 (E_RNA) where: Base-Base interactions energy: -405.825 where: short stacking energy: -153.700 Base-Backbone interact. energy: -0.004 local terms energy: -144.506008 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -521.688534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.688534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.496291 (E_RNA) where: Base-Base interactions energy: -381.973 where: short stacking energy: -140.893 Base-Backbone interact. energy: -0.124 local terms energy: -140.398938 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -441.852802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.852802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.379374 (E_RNA) where: Base-Base interactions energy: -330.042 where: short stacking energy: -115.690 Base-Backbone interact. energy: -1.228 local terms energy: -113.109577 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -602.369120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.369120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.392670 (E_RNA) where: Base-Base interactions energy: -439.918 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.000 local terms energy: -162.473961 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -48.301 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: 151 Temperature: 0.950000 Total energy: -589.042591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.042591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.266573 (E_RNA) where: Base-Base interactions energy: -426.965 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.001 local terms energy: -162.301006 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -575.084365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.084365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.356369 (E_RNA) where: Base-Base interactions energy: -425.195 where: short stacking energy: -163.850 Base-Backbone interact. energy: -0.042 local terms energy: -150.119271 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -588.806093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.806093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.252046 (E_RNA) where: Base-Base interactions energy: -426.130 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.162 local terms energy: -162.959666 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -569.965516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.965516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.130614 (E_RNA) where: Base-Base interactions energy: -417.554 where: short stacking energy: -159.512 Base-Backbone interact. energy: -0.002 local terms energy: -152.574218 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -50.011 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: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -576.070463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.070463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.483181 (E_RNA) where: Base-Base interactions energy: -419.879 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.000 local terms energy: -156.604427 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -547.414516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.414516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.699632 (E_RNA) where: Base-Base interactions energy: -401.899 where: short stacking energy: -155.210 Base-Backbone interact. energy: -0.004 local terms energy: -145.796459 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -562.513223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.513223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.907794 (E_RNA) where: Base-Base interactions energy: -410.387 where: short stacking energy: -157.483 Base-Backbone interact. energy: -0.002 local terms energy: -152.519664 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -49.821 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: 151 Temperature: 1.300000 Total energy: -514.249677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.249677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.100742 (E_RNA) where: Base-Base interactions energy: -383.659 where: short stacking energy: -143.380 Base-Backbone interact. energy: -0.007 local terms energy: -131.434334 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -41.945 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -482.227775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.227775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.515475 (E_RNA) where: Base-Base interactions energy: -367.582 where: short stacking energy: -136.443 Base-Backbone interact. energy: 0.625 local terms energy: -117.557904 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -597.358984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.358984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.550848 (E_RNA) where: Base-Base interactions energy: -428.173 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.588 local terms energy: -168.789679 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -591.817617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.817617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.198540 (E_RNA) where: Base-Base interactions energy: -423.563 where: short stacking energy: -162.733 Base-Backbone interact. energy: -0.125 local terms energy: -168.510078 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -587.209016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.209016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.318441 (E_RNA) where: Base-Base interactions energy: -424.923 where: short stacking energy: -162.831 Base-Backbone interact. energy: -0.001 local terms energy: -162.393676 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -559.947765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.947765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.049357 (E_RNA) where: Base-Base interactions energy: -419.700 where: short stacking energy: -155.369 Base-Backbone interact. energy: -0.005 local terms energy: -140.344029 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -573.034089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.034089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.150735 (E_RNA) where: Base-Base interactions energy: -414.188 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.000 local terms energy: -158.962651 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -50.569 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: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -563.449723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.449723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.858441 (E_RNA) where: Base-Base interactions energy: -419.724 where: short stacking energy: -160.563 Base-Backbone interact. energy: -0.001 local terms energy: -144.132980 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -48.064 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: 152 Temperature: 1.200000 Total energy: -549.334108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.334108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.497681 (E_RNA) where: Base-Base interactions energy: -396.079 where: short stacking energy: -151.661 Base-Backbone interact. energy: -0.172 local terms energy: -153.246608 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -47.254 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: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -549.261034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.261034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.668447 (E_RNA) where: Base-Base interactions energy: -405.552 where: short stacking energy: -150.293 Base-Backbone interact. energy: -0.041 local terms energy: -144.074876 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -522.729821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.729821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.243496 (E_RNA) where: Base-Base interactions energy: -393.413 where: short stacking energy: -140.454 Base-Backbone interact. energy: -0.003 local terms energy: -129.827023 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -44.144 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: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -471.389196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.389196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.633700 (E_RNA) where: Base-Base interactions energy: -340.841 where: short stacking energy: -118.624 Base-Backbone interact. energy: 0.129 local terms energy: -131.921674 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -596.075032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.075032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.279900 (E_RNA) where: Base-Base interactions energy: -433.722 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.042 local terms energy: -162.516181 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -592.020323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.020323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.178208 (E_RNA) where: Base-Base interactions energy: -430.388 where: short stacking energy: -167.855 Base-Backbone interact. energy: -0.631 local terms energy: -161.158686 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -52.907 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -594.493967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.493967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.692279 (E_RNA) where: Base-Base interactions energy: -427.279 where: short stacking energy: -168.753 Base-Backbone interact. energy: -0.014 local terms energy: -167.398530 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -52.514 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -584.628852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.628852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.873697 (E_RNA) where: Base-Base interactions energy: -419.757 where: short stacking energy: -160.822 Base-Backbone interact. energy: -0.018 local terms energy: -165.099227 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -50.471 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: 153 Temperature: 1.100000 Total energy: -566.827313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.827313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.130914 (E_RNA) where: Base-Base interactions energy: -415.278 where: short stacking energy: -161.238 Base-Backbone interact. energy: -0.047 local terms energy: -152.319359 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 0.304 (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: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -561.588374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.588374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.877364 (E_RNA) where: Base-Base interactions energy: -414.431 where: short stacking energy: -155.432 Base-Backbone interact. energy: -0.000 local terms energy: -147.446240 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -553.946884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.946884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.241608 (E_RNA) where: Base-Base interactions energy: -409.485 where: short stacking energy: -155.877 Base-Backbone interact. energy: -0.047 local terms energy: -144.710561 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -49.742 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: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -539.152754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.152754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.532268 (E_RNA) where: Base-Base interactions energy: -396.586 where: short stacking energy: -147.774 Base-Backbone interact. energy: -0.028 local terms energy: -142.917890 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -531.617876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.617876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.096105 (E_RNA) where: Base-Base interactions energy: -398.264 where: short stacking energy: -151.312 Base-Backbone interact. energy: -0.001 local terms energy: -133.831165 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -471.037699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.037699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.711568 (E_RNA) where: Base-Base interactions energy: -349.967 where: short stacking energy: -131.508 Base-Backbone interact. energy: 3.112 local terms energy: -128.856851 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -604.690674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.690674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.876704 (E_RNA) where: Base-Base interactions energy: -433.947 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.002 local terms energy: -170.927643 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -51.600 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: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -588.619126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.619126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.723461 (E_RNA) where: Base-Base interactions energy: -430.374 where: short stacking energy: -166.082 Base-Backbone interact. energy: -0.007 local terms energy: -158.342826 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -51.617 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: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -588.599868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.599868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.798447 (E_RNA) where: Base-Base interactions energy: -424.519 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.010 local terms energy: -164.269786 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -51.661 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: 154 Temperature: 1.050000 Total energy: -581.174865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.174865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.302471 (E_RNA) where: Base-Base interactions energy: -422.670 where: short stacking energy: -160.145 Base-Backbone interact. energy: -0.000 local terms energy: -158.631784 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -50.502 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: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -567.759564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.759564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.973486 (E_RNA) where: Base-Base interactions energy: -415.835 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.003 local terms energy: -152.135500 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -555.580568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.580568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.900185 (E_RNA) where: Base-Base interactions energy: -417.213 where: short stacking energy: -157.351 Base-Backbone interact. energy: -0.002 local terms energy: -138.967378 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -552.015391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.015391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.752796 (E_RNA) where: Base-Base interactions energy: -403.907 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.057 local terms energy: -149.115713 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -528.514902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.514902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.061573 (E_RNA) where: Base-Base interactions energy: -390.230 where: short stacking energy: -140.106 Base-Backbone interact. energy: -0.037 local terms energy: -138.795104 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -43.103 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: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -539.199777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.199777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.346644 (E_RNA) where: Base-Base interactions energy: -390.166 where: short stacking energy: -145.499 Base-Backbone interact. energy: -0.008 local terms energy: -149.171747 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -48.465 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: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -503.842577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.842577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.249268 (E_RNA) where: Base-Base interactions energy: -371.799 where: short stacking energy: -132.952 Base-Backbone interact. energy: 1.423 local terms energy: -133.872715 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -39.172 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: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -599.865986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.865986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.176873 (E_RNA) where: Base-Base interactions energy: -435.596 where: short stacking energy: -167.528 Base-Backbone interact. energy: -0.126 local terms energy: -164.454537 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -48.827 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: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -600.523769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.523769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.627420 (E_RNA) where: Base-Base interactions energy: -437.784 where: short stacking energy: -170.713 Base-Backbone interact. energy: -0.148 local terms energy: -162.695560 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -49.373 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: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -593.819862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.819862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.154595 (E_RNA) where: Base-Base interactions energy: -424.654 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.000 local terms energy: -169.500057 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -577.081063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.081063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.445920 (E_RNA) where: Base-Base interactions energy: -423.281 where: short stacking energy: -163.495 Base-Backbone interact. energy: -0.165 local terms energy: -154.000060 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -563.805947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.805947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.131488 (E_RNA) where: Base-Base interactions energy: -421.437 where: short stacking energy: -161.221 Base-Backbone interact. energy: -0.005 local terms energy: -142.689531 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -50.853 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: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -569.224679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.224679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.423260 (E_RNA) where: Base-Base interactions energy: -406.129 where: short stacking energy: -155.259 Base-Backbone interact. energy: -0.001 local terms energy: -163.293651 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -52.708 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: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -552.606530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.606530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.890070 (E_RNA) where: Base-Base interactions energy: -417.558 where: short stacking energy: -157.589 Base-Backbone interact. energy: -0.042 local terms energy: -135.289920 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -48.036 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: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -542.491777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.491777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.093162 (E_RNA) where: Base-Base interactions energy: -401.960 where: short stacking energy: -155.411 Base-Backbone interact. energy: -0.001 local terms energy: -141.131669 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -514.724819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.724819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.362501 (E_RNA) where: Base-Base interactions energy: -390.672 where: short stacking energy: -144.666 Base-Backbone interact. energy: -0.037 local terms energy: -124.653753 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -44.772 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -487.474019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.474019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.282131 (E_RNA) where: Base-Base interactions energy: -372.069 where: short stacking energy: -133.451 Base-Backbone interact. energy: 0.436 local terms energy: -116.649613 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -595.957954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.957954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.997463 (E_RNA) where: Base-Base interactions energy: -434.902 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.002 local terms energy: -161.093172 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -50.744 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: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -591.395617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.395617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.568102 (E_RNA) where: Base-Base interactions energy: -435.975 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.013 local terms energy: -155.580074 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -586.053766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.053766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.362283 (E_RNA) where: Base-Base interactions energy: -420.983 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.001 local terms energy: -165.378467 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -47.795 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: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -586.723250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.723250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.180385 (E_RNA) where: Base-Base interactions energy: -428.238 where: short stacking energy: -161.630 Base-Backbone interact. energy: -0.000 local terms energy: -158.941709 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -52.346 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -565.502605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.502605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.908477 (E_RNA) where: Base-Base interactions energy: -409.560 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.001 local terms energy: -156.347812 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -560.477702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.477702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.712053 (E_RNA) where: Base-Base interactions energy: -405.103 where: short stacking energy: -156.065 Base-Backbone interact. energy: -0.013 local terms energy: -155.596345 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -49.355 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: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -543.388935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.388935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.753569 (E_RNA) where: Base-Base interactions energy: -393.790 where: short stacking energy: -150.875 Base-Backbone interact. energy: -0.159 local terms energy: -149.804966 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -557.524448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.524448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.941857 (E_RNA) where: Base-Base interactions energy: -410.903 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.005 local terms energy: -147.297464 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -514.107373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.107373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.078765 (E_RNA) where: Base-Base interactions energy: -381.390 where: short stacking energy: -136.939 Base-Backbone interact. energy: -0.105 local terms energy: -133.583946 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -492.426592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.426592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.428477 (E_RNA) where: Base-Base interactions energy: -382.008 where: short stacking energy: -142.057 Base-Backbone interact. energy: 3.761 local terms energy: -115.181795 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -595.935451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.935451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.978762 (E_RNA) where: Base-Base interactions energy: -438.130 where: short stacking energy: -165.471 Base-Backbone interact. energy: -0.001 local terms energy: -157.847367 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -50.628 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: 157 Temperature: 0.950000 Total energy: -596.444244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.444244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.495081 (E_RNA) where: Base-Base interactions energy: -425.940 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.001 local terms energy: -170.554021 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -52.261 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -587.592357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.592357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.816874 (E_RNA) where: Base-Base interactions energy: -432.307 where: short stacking energy: -168.134 Base-Backbone interact. energy: -0.000 local terms energy: -155.510088 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -51.251 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: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -590.473404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.473404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.620916 (E_RNA) where: Base-Base interactions energy: -421.461 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.002 local terms energy: -169.157316 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -566.670558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.670558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.964306 (E_RNA) where: Base-Base interactions energy: -415.123 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.003 local terms energy: -151.838936 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -551.514378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.514378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.924912 (E_RNA) where: Base-Base interactions energy: -404.376 where: short stacking energy: -155.505 Base-Backbone interact. energy: -0.157 local terms energy: -147.392069 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -552.330143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.330143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.714506 (E_RNA) where: Base-Base interactions energy: -399.731 where: short stacking energy: -155.619 Base-Backbone interact. energy: -0.001 local terms energy: -153.770395 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -545.959924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.959924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.331539 (E_RNA) where: Base-Base interactions energy: -410.324 where: short stacking energy: -154.744 Base-Backbone interact. energy: -0.003 local terms energy: -136.549769 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -519.610723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.610723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.099166 (E_RNA) where: Base-Base interactions energy: -375.869 where: short stacking energy: -139.195 Base-Backbone interact. energy: -0.041 local terms energy: -144.189042 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -46.389 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: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -478.483634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.483634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.677540 (E_RNA) where: Base-Base interactions energy: -351.667 where: short stacking energy: -125.178 Base-Backbone interact. energy: -0.543 local terms energy: -128.467755 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -598.429407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.429407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.777984 (E_RNA) where: Base-Base interactions energy: -439.388 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.001 local terms energy: -159.389709 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -587.301250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.301250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.647898 (E_RNA) where: Base-Base interactions energy: -426.121 where: short stacking energy: -159.487 Base-Backbone interact. energy: -0.008 local terms energy: -161.518930 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -589.019421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.019421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.252624 (E_RNA) where: Base-Base interactions energy: -424.979 where: short stacking energy: -165.428 Base-Backbone interact. energy: -0.000 local terms energy: -164.272742 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -51.798 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: 158 Temperature: 1.050000 Total energy: -577.500230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.500230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.877659 (E_RNA) where: Base-Base interactions energy: -431.558 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.001 local terms energy: -146.318535 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -554.666458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.666458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.915759 (E_RNA) where: Base-Base interactions energy: -415.727 where: short stacking energy: -151.519 Base-Backbone interact. energy: -0.003 local terms energy: -139.185397 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -557.522816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.522816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.830906 (E_RNA) where: Base-Base interactions energy: -410.409 where: short stacking energy: -155.015 Base-Backbone interact. energy: -0.005 local terms energy: -147.417048 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -551.145360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.145360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.900149 (E_RNA) where: Base-Base interactions energy: -399.945 where: short stacking energy: -152.442 Base-Backbone interact. energy: -0.001 local terms energy: -152.287431 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -552.122844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.122844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.349567 (E_RNA) where: Base-Base interactions energy: -397.246 where: short stacking energy: -145.915 Base-Backbone interact. energy: -0.008 local terms energy: -155.099193 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -518.749230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.749230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.144079 (E_RNA) where: Base-Base interactions energy: -389.326 where: short stacking energy: -147.684 Base-Backbone interact. energy: -0.134 local terms energy: -129.683437 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -470.350669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.350669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.890109 (E_RNA) where: Base-Base interactions energy: -350.076 where: short stacking energy: -123.670 Base-Backbone interact. energy: -0.271 local terms energy: -120.543019 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -593.117739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.117739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.663528 (E_RNA) where: Base-Base interactions energy: -437.123 where: short stacking energy: -172.009 Base-Backbone interact. energy: -0.001 local terms energy: -156.539525 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -597.391969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.391969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.668821 (E_RNA) where: Base-Base interactions energy: -430.459 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.001 local terms energy: -167.209094 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -50.017 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: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -583.898163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.898163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.043185 (E_RNA) where: Base-Base interactions energy: -415.991 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.001 local terms energy: -168.052094 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -49.805 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: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -580.171793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.171793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.293508 (E_RNA) where: Base-Base interactions energy: -410.903 where: short stacking energy: -159.360 Base-Backbone interact. energy: -0.001 local terms energy: -169.389536 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -49.191 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: 159 Temperature: 1.100000 Total energy: -563.127712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.127712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.649840 (E_RNA) where: Base-Base interactions energy: -398.101 where: short stacking energy: -148.071 Base-Backbone interact. energy: -0.001 local terms energy: -165.547752 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -50.208 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: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -558.001816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.001816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.235797 (E_RNA) where: Base-Base interactions energy: -411.893 where: short stacking energy: -156.846 Base-Backbone interact. energy: -0.001 local terms energy: -149.268819 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.927 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -552.455187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.455187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.598852 (E_RNA) where: Base-Base interactions energy: -406.375 where: short stacking energy: -150.846 Base-Backbone interact. energy: -0.412 local terms energy: -145.812359 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -553.370766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.370766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.155229 (E_RNA) where: Base-Base interactions energy: -405.908 where: short stacking energy: -155.671 Base-Backbone interact. energy: -0.002 local terms energy: -148.433232 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -511.609202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.609202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.028293 (E_RNA) where: Base-Base interactions energy: -373.554 where: short stacking energy: -134.375 Base-Backbone interact. energy: -0.607 local terms energy: -137.867086 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -465.440480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.440480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.622380 (E_RNA) where: Base-Base interactions energy: -350.873 where: short stacking energy: -131.490 Base-Backbone interact. energy: 0.272 local terms energy: -117.021547 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -590.226637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.226637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.317403 (E_RNA) where: Base-Base interactions energy: -428.839 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.001 local terms energy: -161.727481 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -587.183389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.183389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.527823 (E_RNA) where: Base-Base interactions energy: -430.136 where: short stacking energy: -160.869 Base-Backbone interact. energy: -0.002 local terms energy: -157.390627 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -585.999240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.999240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.175163 (E_RNA) where: Base-Base interactions energy: -429.322 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.001 local terms energy: -156.852384 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -50.970 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: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -573.986892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.986892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.235447 (E_RNA) where: Base-Base interactions energy: -415.468 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.002 local terms energy: -158.765646 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -49.640 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: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -570.975470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.975470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.451183 (E_RNA) where: Base-Base interactions energy: -413.285 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.008 local terms energy: -158.158952 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -560.290024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.290024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.935060 (E_RNA) where: Base-Base interactions energy: -413.652 where: short stacking energy: -158.445 Base-Backbone interact. energy: -0.005 local terms energy: -147.631343 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -537.831851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.831851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.481034 (E_RNA) where: Base-Base interactions energy: -395.724 where: short stacking energy: -147.325 Base-Backbone interact. energy: -0.134 local terms energy: -142.623018 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -553.329911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.329911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.459152 (E_RNA) where: Base-Base interactions energy: -399.743 where: short stacking energy: -148.455 Base-Backbone interact. energy: -0.067 local terms energy: -153.649622 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -495.462195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.462195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.832195 (E_RNA) where: Base-Base interactions energy: -380.536 where: short stacking energy: -132.037 Base-Backbone interact. energy: 1.726 local terms energy: -117.021853 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -36.352 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: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -504.140122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.140122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.521581 (E_RNA) where: Base-Base interactions energy: -378.054 where: short stacking energy: -136.162 Base-Backbone interact. energy: -0.259 local terms energy: -126.207813 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -44.576 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: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -600.536446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.536446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.582765 (E_RNA) where: Base-Base interactions energy: -428.354 where: short stacking energy: -166.772 Base-Backbone interact. energy: -0.159 local terms energy: -172.069017 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -53.167 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: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -589.733425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.733425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.910063 (E_RNA) where: Base-Base interactions energy: -428.027 where: short stacking energy: -164.055 Base-Backbone interact. energy: -0.001 local terms energy: -161.882601 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -49.851 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: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -590.016412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.016412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.265921 (E_RNA) where: Base-Base interactions energy: -417.359 where: short stacking energy: -161.325 Base-Backbone interact. energy: -0.003 local terms energy: -172.904024 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -566.039740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.039740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.697849 (E_RNA) where: Base-Base interactions energy: -407.534 where: short stacking energy: -154.905 Base-Backbone interact. energy: -0.588 local terms energy: -158.576006 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -49.471 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: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -575.560974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.560974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.727078 (E_RNA) where: Base-Base interactions energy: -420.596 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.158 local terms energy: -154.973842 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -553.662972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.662972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.986796 (E_RNA) where: Base-Base interactions energy: -404.856 where: short stacking energy: -152.486 Base-Backbone interact. energy: -0.306 local terms energy: -148.824952 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -50.788 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: 161 Temperature: 1.200000 Total energy: -561.930733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.930733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.451551 (E_RNA) where: Base-Base interactions energy: -405.169 where: short stacking energy: -157.430 Base-Backbone interact. energy: -0.007 local terms energy: -157.387709 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -539.498712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.498712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.018449 (E_RNA) where: Base-Base interactions energy: -381.364 where: short stacking energy: -147.279 Base-Backbone interact. energy: -0.006 local terms energy: -158.648469 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -48.244 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: 161 Temperature: 1.300000 Total energy: -476.184470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.184470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.523726 (E_RNA) where: Base-Base interactions energy: -348.792 where: short stacking energy: -130.496 Base-Backbone interact. energy: 1.314 local terms energy: -135.045561 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -497.067727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.067727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.399384 (E_RNA) where: Base-Base interactions energy: -382.568 where: short stacking energy: -140.020 Base-Backbone interact. energy: 0.364 local terms energy: -115.195213 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -44.951 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: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -606.918081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.918081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.170233 (E_RNA) where: Base-Base interactions energy: -431.951 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.001 local terms energy: -175.217654 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -594.876616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.876616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.201452 (E_RNA) where: Base-Base interactions energy: -430.807 where: short stacking energy: -166.034 Base-Backbone interact. energy: -0.001 local terms energy: -164.393625 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -590.432699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.432699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.796150 (E_RNA) where: Base-Base interactions energy: -422.757 where: short stacking energy: -165.412 Base-Backbone interact. energy: -0.001 local terms energy: -168.038886 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -51.852 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: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -584.651573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.651573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.886115 (E_RNA) where: Base-Base interactions energy: -422.508 where: short stacking energy: -163.852 Base-Backbone interact. energy: -0.157 local terms energy: -162.221401 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -573.489987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.489987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.967043 (E_RNA) where: Base-Base interactions energy: -410.066 where: short stacking energy: -153.240 Base-Backbone interact. energy: -0.001 local terms energy: -163.899724 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -556.654445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.654445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.897545 (E_RNA) where: Base-Base interactions energy: -419.849 where: short stacking energy: -158.186 Base-Backbone interact. energy: -0.291 local terms energy: -136.757115 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -558.252837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.252837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.572175 (E_RNA) where: Base-Base interactions energy: -402.004 where: short stacking energy: -153.668 Base-Backbone interact. energy: -0.013 local terms energy: -156.555479 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -48.990 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: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -548.174551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.174551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.315172 (E_RNA) where: Base-Base interactions energy: -403.257 where: short stacking energy: -153.072 Base-Backbone interact. energy: -0.020 local terms energy: -145.223565 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -509.263181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.263181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.882817 (E_RNA) where: Base-Base interactions energy: -377.795 where: short stacking energy: -140.871 Base-Backbone interact. energy: -0.426 local terms energy: -131.662586 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -462.410755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.410755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.001825 (E_RNA) where: Base-Base interactions energy: -336.195 where: short stacking energy: -128.464 Base-Backbone interact. energy: 1.745 local terms energy: -133.552566 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -600.107503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.107503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.482677 (E_RNA) where: Base-Base interactions energy: -431.856 where: short stacking energy: -170.343 Base-Backbone interact. energy: -0.000 local terms energy: -168.626434 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -52.572 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -591.889522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.889522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.131521 (E_RNA) where: Base-Base interactions energy: -428.740 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.166 local terms energy: -163.225529 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -591.642294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.642294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.906694 (E_RNA) where: Base-Base interactions energy: -432.036 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.002 local terms energy: -159.868084 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -585.709182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.709182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.233176 (E_RNA) where: Base-Base interactions energy: -426.367 where: short stacking energy: -163.052 Base-Backbone interact. energy: -0.001 local terms energy: -159.865597 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -48.774 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: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -564.880537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.880537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.017113 (E_RNA) where: Base-Base interactions energy: -416.503 where: short stacking energy: -161.251 Base-Backbone interact. energy: -0.007 local terms energy: -148.506929 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -565.301570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.301570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.458841 (E_RNA) where: Base-Base interactions energy: -411.995 where: short stacking energy: -156.400 Base-Backbone interact. energy: -0.007 local terms energy: -153.457225 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -49.525 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: 163 Temperature: 1.200000 Total energy: -559.058794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.058794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.260621 (E_RNA) where: Base-Base interactions energy: -409.886 where: short stacking energy: -155.197 Base-Backbone interact. energy: -0.005 local terms energy: -149.369516 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -48.378 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: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -547.853539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.853539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.225392 (E_RNA) where: Base-Base interactions energy: -414.794 where: short stacking energy: -160.276 Base-Backbone interact. energy: -0.005 local terms energy: -133.426450 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -533.679033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.679033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.665587 (E_RNA) where: Base-Base interactions energy: -399.905 where: short stacking energy: -149.387 Base-Backbone interact. energy: -1.302 local terms energy: -133.458817 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -457.832697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.832697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.560728 (E_RNA) where: Base-Base interactions energy: -345.716 where: short stacking energy: -119.924 Base-Backbone interact. energy: -0.963 local terms energy: -115.881953 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -605.169161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.169161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.339525 (E_RNA) where: Base-Base interactions energy: -436.005 where: short stacking energy: -165.227 Base-Backbone interact. energy: -0.001 local terms energy: -169.333744 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -592.901004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.901004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.132477 (E_RNA) where: Base-Base interactions energy: -431.010 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.003 local terms energy: -162.119310 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -583.683709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.683709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.761190 (E_RNA) where: Base-Base interactions energy: -424.167 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.001 local terms energy: -159.593457 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -573.369164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.369164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.698292 (E_RNA) where: Base-Base interactions energy: -421.853 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.004 local terms energy: -151.841296 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -50.293 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: 164 Temperature: 1.100000 Total energy: -565.370862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.370862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.814741 (E_RNA) where: Base-Base interactions energy: -417.246 where: short stacking energy: -159.641 Base-Backbone interact. energy: -0.055 local terms energy: -148.615464 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.444 (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: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -564.122254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.122254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.278812 (E_RNA) where: Base-Base interactions energy: -409.391 where: short stacking energy: -152.340 Base-Backbone interact. energy: -0.003 local terms energy: -154.884636 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -572.904285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.904285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.518016 (E_RNA) where: Base-Base interactions energy: -409.597 where: short stacking energy: -155.476 Base-Backbone interact. energy: -0.001 local terms energy: -163.920192 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -552.654576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.654576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.890570 (E_RNA) where: Base-Base interactions energy: -410.700 where: short stacking energy: -156.577 Base-Backbone interact. energy: -0.001 local terms energy: -142.189510 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -514.274869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.274869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.271307 (E_RNA) where: Base-Base interactions energy: -389.079 where: short stacking energy: -143.392 Base-Backbone interact. energy: 0.031 local terms energy: -129.223224 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -462.055151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.055151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.197162 (E_RNA) where: Base-Base interactions energy: -346.018 where: short stacking energy: -124.466 Base-Backbone interact. energy: -0.299 local terms energy: -118.880326 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -595.777801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.777801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.110759 (E_RNA) where: Base-Base interactions energy: -430.092 where: short stacking energy: -162.115 Base-Backbone interact. energy: -0.001 local terms energy: -166.018517 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -591.277866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.277866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.326963 (E_RNA) where: Base-Base interactions energy: -432.257 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.280 local terms energy: -158.789268 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -585.817651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.817651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.095757 (E_RNA) where: Base-Base interactions energy: -426.006 where: short stacking energy: -165.684 Base-Backbone interact. energy: -0.000 local terms energy: -160.089410 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -564.932659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.932659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.105003 (E_RNA) where: Base-Base interactions energy: -420.144 where: short stacking energy: -155.711 Base-Backbone interact. energy: -0.130 local terms energy: -144.831690 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -51.537 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: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -576.817542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.817542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.088209 (E_RNA) where: Base-Base interactions energy: -417.718 where: short stacking energy: -159.070 Base-Backbone interact. energy: -0.002 local terms energy: -159.368095 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -559.933411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.933411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.107953 (E_RNA) where: Base-Base interactions energy: -413.392 where: short stacking energy: -155.660 Base-Backbone interact. energy: -0.177 local terms energy: -146.539132 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -558.294354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.294354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.780349 (E_RNA) where: Base-Base interactions energy: -410.730 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.003 local terms energy: -148.046629 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -498.644786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.644786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.971123 (E_RNA) where: Base-Base interactions energy: -362.217 where: short stacking energy: -134.761 Base-Backbone interact. energy: -0.246 local terms energy: -137.508469 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -43.619 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: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -541.437711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.437711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.140623 (E_RNA) where: Base-Base interactions energy: -390.842 where: short stacking energy: -148.090 Base-Backbone interact. energy: -0.001 local terms energy: -151.297767 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -402.770549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.770549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.016965 (E_RNA) where: Base-Base interactions energy: -305.857 where: short stacking energy: -109.602 Base-Backbone interact. energy: 1.513 local terms energy: -105.672865 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 7.246 (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: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -596.908755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.908755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.355844 (E_RNA) where: Base-Base interactions energy: -429.063 where: short stacking energy: -170.873 Base-Backbone interact. energy: -0.010 local terms energy: -168.282934 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -593.558818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.558818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.881581 (E_RNA) where: Base-Base interactions energy: -431.234 where: short stacking energy: -164.813 Base-Backbone interact. energy: -0.002 local terms energy: -162.645747 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -50.883 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: 166 Temperature: 1.000000 Total energy: -586.232521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.232521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.744527 (E_RNA) where: Base-Base interactions energy: -425.297 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.001 local terms energy: -161.446891 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -49.285 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: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -576.266570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.266570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.398983 (E_RNA) where: Base-Base interactions energy: -415.650 where: short stacking energy: -156.692 Base-Backbone interact. energy: -0.001 local terms energy: -160.747968 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -565.664201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.664201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.863907 (E_RNA) where: Base-Base interactions energy: -413.402 where: short stacking energy: -153.472 Base-Backbone interact. energy: -0.041 local terms energy: -152.843220 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -563.577060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.577060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.918191 (E_RNA) where: Base-Base interactions energy: -410.875 where: short stacking energy: -149.419 Base-Backbone interact. energy: -0.412 local terms energy: -153.170238 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -507.761065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.761065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.916071 (E_RNA) where: Base-Base interactions energy: -380.033 where: short stacking energy: -139.595 Base-Backbone interact. energy: -0.335 local terms energy: -127.548105 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -41.956 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: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -542.956714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.956714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.551253 (E_RNA) where: Base-Base interactions energy: -400.590 where: short stacking energy: -150.327 Base-Backbone interact. energy: -0.240 local terms energy: -142.721053 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -46.111 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: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -546.672035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.672035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.264129 (E_RNA) where: Base-Base interactions energy: -402.734 where: short stacking energy: -151.826 Base-Backbone interact. energy: -0.001 local terms energy: -144.528862 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -427.083909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.083909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.112805 (E_RNA) where: Base-Base interactions energy: -313.853 where: short stacking energy: -117.429 Base-Backbone interact. energy: -0.298 local terms energy: -117.961832 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -30.702 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -588.513174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.513174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.689952 (E_RNA) where: Base-Base interactions energy: -424.312 where: short stacking energy: -159.883 Base-Backbone interact. energy: -0.002 local terms energy: -164.375585 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -50.752 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: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -592.570328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.570328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.715137 (E_RNA) where: Base-Base interactions energy: -423.285 where: short stacking energy: -162.628 Base-Backbone interact. energy: -0.000 local terms energy: -169.430148 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -583.189274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.189274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.439473 (E_RNA) where: Base-Base interactions energy: -426.591 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.001 local terms energy: -156.847311 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -581.154197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.154197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.572635 (E_RNA) where: Base-Base interactions energy: -424.400 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.002 local terms energy: -157.171032 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -49.208 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: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -571.501776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.501776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.702937 (E_RNA) where: Base-Base interactions energy: -411.207 where: short stacking energy: -153.754 Base-Backbone interact. energy: -0.001 local terms energy: -160.494631 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -571.946192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.946192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.166979 (E_RNA) where: Base-Base interactions energy: -410.631 where: short stacking energy: -153.199 Base-Backbone interact. energy: -0.000 local terms energy: -161.535401 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -50.684 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: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -530.520706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.520706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.921936 (E_RNA) where: Base-Base interactions energy: -385.416 where: short stacking energy: -141.440 Base-Backbone interact. energy: -0.598 local terms energy: -144.907816 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -532.708468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.708468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.131995 (E_RNA) where: Base-Base interactions energy: -397.121 where: short stacking energy: -148.345 Base-Backbone interact. energy: -0.002 local terms energy: -136.008788 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -47.378 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: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -533.926488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.926488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.006544 (E_RNA) where: Base-Base interactions energy: -395.524 where: short stacking energy: -154.198 Base-Backbone interact. energy: -0.010 local terms energy: -139.472721 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -475.771422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.771422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.929246 (E_RNA) where: Base-Base interactions energy: -361.260 where: short stacking energy: -130.059 Base-Backbone interact. energy: 1.601 local terms energy: -117.269920 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -13.248 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -598.353606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.353606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.489849 (E_RNA) where: Base-Base interactions energy: -437.543 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.003 local terms energy: -160.943573 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -52.628 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: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -584.944503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.944503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.048425 (E_RNA) where: Base-Base interactions energy: -424.775 where: short stacking energy: -160.194 Base-Backbone interact. energy: -0.002 local terms energy: -161.107941 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -579.469966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.469966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.763725 (E_RNA) where: Base-Base interactions energy: -423.320 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.000 local terms energy: -156.443233 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -564.844702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.844702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.100612 (E_RNA) where: Base-Base interactions energy: -404.084 where: short stacking energy: -158.217 Base-Backbone interact. energy: -0.001 local terms energy: -161.016096 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -49.241 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: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -576.044129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.044129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.351820 (E_RNA) where: Base-Base interactions energy: -425.498 where: short stacking energy: -162.203 Base-Backbone interact. energy: -0.006 local terms energy: -151.820746 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -568.711828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.711828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.195964 (E_RNA) where: Base-Base interactions energy: -417.784 where: short stacking energy: -158.767 Base-Backbone interact. energy: -0.000 local terms energy: -153.049726 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.638 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -542.390235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.390235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.804876 (E_RNA) where: Base-Base interactions energy: -408.503 where: short stacking energy: -155.121 Base-Backbone interact. energy: -0.281 local terms energy: -134.020628 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -45.449 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -554.560307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.560307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.432374 (E_RNA) where: Base-Base interactions energy: -411.838 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.305 local terms energy: -143.289370 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -46.775 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: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -543.119778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.119778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.421859 (E_RNA) where: Base-Base interactions energy: -401.098 where: short stacking energy: -150.411 Base-Backbone interact. energy: -0.006 local terms energy: -142.318075 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -50.577 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: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -482.150064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.150064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.430507 (E_RNA) where: Base-Base interactions energy: -359.381 where: short stacking energy: -129.452 Base-Backbone interact. energy: 3.928 local terms energy: -126.976814 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -37.641 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: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -595.125960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.125960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.265365 (E_RNA) where: Base-Base interactions energy: -431.202 where: short stacking energy: -167.825 Base-Backbone interact. energy: -0.004 local terms energy: -164.059919 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -47.112 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: 169 Temperature: 0.950000 Total energy: -594.410128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.410128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.410128 (E_RNA) where: Base-Base interactions energy: -426.455 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.280 local terms energy: -167.675828 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -587.856710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.856710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.164145 (E_RNA) where: Base-Base interactions energy: -427.673 where: short stacking energy: -159.384 Base-Backbone interact. energy: -0.001 local terms energy: -160.712879 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -578.318940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.318940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.565030 (E_RNA) where: Base-Base interactions energy: -420.247 where: short stacking energy: -160.399 Base-Backbone interact. energy: -0.122 local terms energy: -158.216351 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -558.499075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.499075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.792367 (E_RNA) where: Base-Base interactions energy: -415.211 where: short stacking energy: -159.931 Base-Backbone interact. energy: -0.002 local terms energy: -143.578958 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -47.807 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: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -566.781555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.781555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.984459 (E_RNA) where: Base-Base interactions energy: -415.810 where: short stacking energy: -155.387 Base-Backbone interact. energy: -0.122 local terms energy: -151.051643 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -48.192 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: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -534.491834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.491834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.967108 (E_RNA) where: Base-Base interactions energy: -390.846 where: short stacking energy: -144.849 Base-Backbone interact. energy: -0.666 local terms energy: -143.455468 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -552.020331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.020331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.253636 (E_RNA) where: Base-Base interactions energy: -407.139 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.000 local terms energy: -145.114044 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -49.342 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: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -545.281119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.281119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.164420 (E_RNA) where: Base-Base interactions energy: -394.961 where: short stacking energy: -155.603 Base-Backbone interact. energy: -0.008 local terms energy: -151.195350 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -48.708 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: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -455.765695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.765695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.142878 (E_RNA) where: Base-Base interactions energy: -333.897 where: short stacking energy: -121.212 Base-Backbone interact. energy: -2.222 local terms energy: -124.024126 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 4.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -599.382128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.382128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.533963 (E_RNA) where: Base-Base interactions energy: -432.463 where: short stacking energy: -162.825 Base-Backbone interact. energy: -0.005 local terms energy: -167.066796 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -597.211290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.211290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.483998 (E_RNA) where: Base-Base interactions energy: -431.368 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.001 local terms energy: -166.115181 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -584.382991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.382991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.664977 (E_RNA) where: Base-Base interactions energy: -427.880 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.001 local terms energy: -156.822977 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -579.517179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.517179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.125979 (E_RNA) where: Base-Base interactions energy: -417.089 where: short stacking energy: -158.386 Base-Backbone interact. energy: -0.000 local terms energy: -163.036947 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -564.494534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.494534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.783815 (E_RNA) where: Base-Base interactions energy: -407.873 where: short stacking energy: -152.715 Base-Backbone interact. energy: -0.002 local terms energy: -157.021874 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -19.620 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: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -555.687887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.687887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.895327 (E_RNA) where: Base-Base interactions energy: -411.223 where: short stacking energy: -154.036 Base-Backbone interact. energy: -0.045 local terms energy: -145.273087 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -560.825312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.825312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.332318 (E_RNA) where: Base-Base interactions energy: -419.596 where: short stacking energy: -155.848 Base-Backbone interact. energy: -0.001 local terms energy: -141.735715 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -534.280705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.280705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.653425 (E_RNA) where: Base-Base interactions energy: -395.066 where: short stacking energy: -146.477 Base-Backbone interact. energy: -0.387 local terms energy: -139.200546 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -46.595 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: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -544.745874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.745874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.010285 (E_RNA) where: Base-Base interactions energy: -400.922 where: short stacking energy: -147.492 Base-Backbone interact. energy: -0.279 local terms energy: -143.809519 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -47.151 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: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -456.626052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.626052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.869094 (E_RNA) where: Base-Base interactions energy: -324.634 where: short stacking energy: -123.540 Base-Backbone interact. energy: -1.407 local terms energy: -136.828228 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 6.243 (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: 171 Temperature: 0.900000 Total energy: -596.941568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.941568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.197502 (E_RNA) where: Base-Base interactions energy: -428.457 where: short stacking energy: -167.669 Base-Backbone interact. energy: -0.002 local terms energy: -168.739253 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -50.589 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: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -593.198610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.198610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.266540 (E_RNA) where: Base-Base interactions energy: -434.304 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.000 local terms energy: -159.403023 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -585.689119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.689119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.890466 (E_RNA) where: Base-Base interactions energy: -422.221 where: short stacking energy: -159.252 Base-Backbone interact. energy: -0.001 local terms energy: -163.781901 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -572.679183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.679183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.818540 (E_RNA) where: Base-Base interactions energy: -424.824 where: short stacking energy: -162.427 Base-Backbone interact. energy: -0.001 local terms energy: -148.053638 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -579.159654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.159654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.710110 (E_RNA) where: Base-Base interactions energy: -417.606 where: short stacking energy: -163.692 Base-Backbone interact. energy: -0.122 local terms energy: -161.982699 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -50.992 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: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -563.249287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.249287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.449201 (E_RNA) where: Base-Base interactions energy: -417.403 where: short stacking energy: -157.159 Base-Backbone interact. energy: -0.017 local terms energy: -146.029510 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -49.904 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: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -554.655868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.655868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.873182 (E_RNA) where: Base-Base interactions energy: -406.218 where: short stacking energy: -150.611 Base-Backbone interact. energy: -0.003 local terms energy: -148.721501 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -565.480156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.480156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.747997 (E_RNA) where: Base-Base interactions energy: -408.923 where: short stacking energy: -155.296 Base-Backbone interact. energy: -0.001 local terms energy: -156.824994 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -531.863991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.863991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.520581 (E_RNA) where: Base-Base interactions energy: -392.594 where: short stacking energy: -148.152 Base-Backbone interact. energy: -0.533 local terms energy: -139.393616 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -45.478 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -449.910530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.910530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.771795 (E_RNA) where: Base-Base interactions energy: -331.326 where: short stacking energy: -120.696 Base-Backbone interact. energy: -0.588 local terms energy: -120.858425 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -593.682851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.682851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.028364 (E_RNA) where: Base-Base interactions energy: -430.161 where: short stacking energy: -163.405 Base-Backbone interact. energy: -0.005 local terms energy: -163.862539 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -49.199 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: 172 Temperature: 0.950000 Total energy: -587.663120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.663120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.943108 (E_RNA) where: Base-Base interactions energy: -429.631 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.001 local terms energy: -158.311320 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -585.000038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.000038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.406666 (E_RNA) where: Base-Base interactions energy: -427.322 where: short stacking energy: -160.776 Base-Backbone interact. energy: -0.003 local terms energy: -158.550523 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -575.829351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.829351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.085408 (E_RNA) where: Base-Base interactions energy: -417.902 where: short stacking energy: -156.508 Base-Backbone interact. energy: -0.001 local terms energy: -158.181598 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -52.117 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: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -571.922129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.922129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.132208 (E_RNA) where: Base-Base interactions energy: -417.802 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.002 local terms energy: -154.328294 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -566.425094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.425094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.123744 (E_RNA) where: Base-Base interactions energy: -408.122 where: short stacking energy: -160.333 Base-Backbone interact. energy: -0.002 local terms energy: -158.999795 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -566.412865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.412865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.752014 (E_RNA) where: Base-Base interactions energy: -418.163 where: short stacking energy: -157.197 Base-Backbone interact. energy: -0.001 local terms energy: -148.588691 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -533.900880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.900880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.225862 (E_RNA) where: Base-Base interactions energy: -398.833 where: short stacking energy: -152.047 Base-Backbone interact. energy: -0.003 local terms energy: -135.389005 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -546.280637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.280637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.683088 (E_RNA) where: Base-Base interactions energy: -401.888 where: short stacking energy: -148.722 Base-Backbone interact. energy: -0.318 local terms energy: -144.476570 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -44.586 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: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -490.487141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.487141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.371527 (E_RNA) where: Base-Base interactions energy: -367.229 where: short stacking energy: -135.772 Base-Backbone interact. energy: 1.694 local terms energy: -125.837048 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -597.348077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.348077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.533890 (E_RNA) where: Base-Base interactions energy: -433.987 where: short stacking energy: -166.695 Base-Backbone interact. energy: -0.046 local terms energy: -163.500634 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -50.484 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: 173 Temperature: 0.950000 Total energy: -594.747761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.747761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.989640 (E_RNA) where: Base-Base interactions energy: -432.336 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.043 local terms energy: -162.989466 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -585.616121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.616121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.747404 (E_RNA) where: Base-Base interactions energy: -426.922 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.241 local terms energy: -158.584138 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -50.443 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: 173 Temperature: 1.050000 Total energy: -581.981120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.981120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.316292 (E_RNA) where: Base-Base interactions energy: -420.564 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.046 local terms energy: -161.706205 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -571.418699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.418699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.558830 (E_RNA) where: Base-Base interactions energy: -422.068 where: short stacking energy: -157.649 Base-Backbone interact. energy: -0.010 local terms energy: -149.480552 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -51.726 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: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -573.731504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.731504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.291947 (E_RNA) where: Base-Base interactions energy: -418.537 where: short stacking energy: -156.344 Base-Backbone interact. energy: -0.000 local terms energy: -155.754319 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -559.028875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.028875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.256374 (E_RNA) where: Base-Base interactions energy: -412.401 where: short stacking energy: -155.027 Base-Backbone interact. energy: -0.018 local terms energy: -146.837555 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -549.641194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.641194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.983464 (E_RNA) where: Base-Base interactions energy: -400.180 where: short stacking energy: -154.614 Base-Backbone interact. energy: -0.002 local terms energy: -150.009135 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -521.856970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.856970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.078338 (E_RNA) where: Base-Base interactions energy: -399.504 where: short stacking energy: -146.754 Base-Backbone interact. energy: 0.236 local terms energy: -122.809828 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -491.232311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.232311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.471678 (E_RNA) where: Base-Base interactions energy: -362.676 where: short stacking energy: -130.468 Base-Backbone interact. energy: -0.170 local terms energy: -129.624983 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -594.625475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.625475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.912439 (E_RNA) where: Base-Base interactions energy: -440.152 where: short stacking energy: -168.510 Base-Backbone interact. energy: -0.011 local terms energy: -154.750277 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -596.170198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.170198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.317936 (E_RNA) where: Base-Base interactions energy: -428.180 where: short stacking energy: -165.579 Base-Backbone interact. energy: -0.001 local terms energy: -168.136913 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -581.745790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.745790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.894031 (E_RNA) where: Base-Base interactions energy: -425.291 where: short stacking energy: -166.787 Base-Backbone interact. energy: -0.004 local terms energy: -157.885900 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -52.885 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -573.481365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.481365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.898446 (E_RNA) where: Base-Base interactions energy: -407.676 where: short stacking energy: -154.938 Base-Backbone interact. energy: -0.002 local terms energy: -166.220470 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -49.751 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: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -571.872412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.872412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.171248 (E_RNA) where: Base-Base interactions energy: -415.309 where: short stacking energy: -157.803 Base-Backbone interact. energy: -0.289 local terms energy: -156.573248 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -50.190 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: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -562.992099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.992099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.076735 (E_RNA) where: Base-Base interactions energy: -415.960 where: short stacking energy: -158.267 Base-Backbone interact. energy: -0.575 local terms energy: -146.541642 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -554.454946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.454946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.091640 (E_RNA) where: Base-Base interactions energy: -398.520 where: short stacking energy: -149.073 Base-Backbone interact. energy: -0.244 local terms energy: -156.327490 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -550.610257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.610257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.317333 (E_RNA) where: Base-Base interactions energy: -398.892 where: short stacking energy: -157.849 Base-Backbone interact. energy: -0.019 local terms energy: -152.406384 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -535.283743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.283743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.467141 (E_RNA) where: Base-Base interactions energy: -395.269 where: short stacking energy: -145.932 Base-Backbone interact. energy: -0.511 local terms energy: -139.686598 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -488.279946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.279946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.178599 (E_RNA) where: Base-Base interactions energy: -363.551 where: short stacking energy: -128.109 Base-Backbone interact. energy: 3.378 local terms energy: -129.006107 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -597.701803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.701803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.807728 (E_RNA) where: Base-Base interactions energy: -430.917 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.012 local terms energy: -166.878060 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -53.394 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -595.765218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.765218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.923914 (E_RNA) where: Base-Base interactions energy: -431.191 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.001 local terms energy: -164.731982 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -582.239597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.239597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.617915 (E_RNA) where: Base-Base interactions energy: -428.368 where: short stacking energy: -165.612 Base-Backbone interact. energy: -0.006 local terms energy: -154.243897 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -50.759 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: 175 Temperature: 1.050000 Total energy: -573.673472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.673472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.945056 (E_RNA) where: Base-Base interactions energy: -418.658 where: short stacking energy: -155.108 Base-Backbone interact. energy: -0.001 local terms energy: -155.286239 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -567.166910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.166910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.300549 (E_RNA) where: Base-Base interactions energy: -410.887 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.004 local terms energy: -156.409112 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -564.061836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.061836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.296863 (E_RNA) where: Base-Base interactions energy: -416.356 where: short stacking energy: -157.534 Base-Backbone interact. energy: -0.002 local terms energy: -147.938735 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -48.828 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: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -561.159362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.159362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.414549 (E_RNA) where: Base-Base interactions energy: -410.990 where: short stacking energy: -156.343 Base-Backbone interact. energy: -0.009 local terms energy: -150.415896 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -50.609 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: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -530.537082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.537082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.868433 (E_RNA) where: Base-Base interactions energy: -396.313 where: short stacking energy: -143.708 Base-Backbone interact. energy: 0.088 local terms energy: -134.643687 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -550.892771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.892771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.096099 (E_RNA) where: Base-Base interactions energy: -409.446 where: short stacking energy: -153.157 Base-Backbone interact. energy: -0.165 local terms energy: -141.485591 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -47.225 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: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -489.076648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.076648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.337861 (E_RNA) where: Base-Base interactions energy: -365.595 where: short stacking energy: -133.452 Base-Backbone interact. energy: 3.521 local terms energy: -129.263701 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -593.348917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.348917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.518738 (E_RNA) where: Base-Base interactions energy: -432.962 where: short stacking energy: -163.117 Base-Backbone interact. energy: -0.001 local terms energy: -160.555674 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -593.197688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.197688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.260291 (E_RNA) where: Base-Base interactions energy: -429.598 where: short stacking energy: -162.138 Base-Backbone interact. energy: -0.002 local terms energy: -163.659714 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -592.613741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.613741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.705739 (E_RNA) where: Base-Base interactions energy: -433.771 where: short stacking energy: -165.816 Base-Backbone interact. energy: -0.000 local terms energy: -158.934076 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -576.065322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.065322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.339677 (E_RNA) where: Base-Base interactions energy: -421.230 where: short stacking energy: -160.409 Base-Backbone interact. energy: -0.002 local terms energy: -155.108251 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -50.412 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: 176 Temperature: 1.100000 Total energy: -573.577804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.577804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.049011 (E_RNA) where: Base-Base interactions energy: -420.693 where: short stacking energy: -160.970 Base-Backbone interact. energy: -0.003 local terms energy: -153.353107 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -48.764 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: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -562.835342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.835342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.288147 (E_RNA) where: Base-Base interactions energy: -408.498 where: short stacking energy: -154.660 Base-Backbone interact. energy: -0.042 local terms energy: -154.748334 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -539.852857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.852857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.068230 (E_RNA) where: Base-Base interactions energy: -400.525 where: short stacking energy: -147.321 Base-Backbone interact. energy: -0.585 local terms energy: -138.958081 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -553.630077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.630077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.262832 (E_RNA) where: Base-Base interactions energy: -410.134 where: short stacking energy: -159.504 Base-Backbone interact. energy: 1.080 local terms energy: -145.208977 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -551.242999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.242999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.487128 (E_RNA) where: Base-Base interactions energy: -413.945 where: short stacking energy: -152.962 Base-Backbone interact. energy: -0.002 local terms energy: -137.540306 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -48.389 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: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -483.606494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.606494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.080407 (E_RNA) where: Base-Base interactions energy: -362.493 where: short stacking energy: -132.412 Base-Backbone interact. energy: 2.671 local terms energy: -125.258680 where: bonds (distance) C4'-P energy: -10.887 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -599.086104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.086104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.473593 (E_RNA) where: Base-Base interactions energy: -432.731 where: short stacking energy: -164.002 Base-Backbone interact. energy: -0.001 local terms energy: -166.741722 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -590.556059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.556059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.674807 (E_RNA) where: Base-Base interactions energy: -423.131 where: short stacking energy: -160.608 Base-Backbone interact. energy: -0.000 local terms energy: -167.543656 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -583.364665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.364665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.711091 (E_RNA) where: Base-Base interactions energy: -421.014 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.001 local terms energy: -162.695630 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -578.150359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.150359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.189150 (E_RNA) where: Base-Base interactions energy: -425.859 where: short stacking energy: -162.326 Base-Backbone interact. energy: -0.011 local terms energy: -152.319660 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -566.711916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.711916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.202804 (E_RNA) where: Base-Base interactions energy: -410.172 where: short stacking energy: -159.489 Base-Backbone interact. energy: -0.001 local terms energy: -157.029863 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -48.585 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: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -542.191971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.191971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.546263 (E_RNA) where: Base-Base interactions energy: -402.052 where: short stacking energy: -150.741 Base-Backbone interact. energy: -0.548 local terms energy: -139.945803 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -44.612 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: 177 Temperature: 1.200000 Total energy: -573.640351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.640351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.719517 (E_RNA) where: Base-Base interactions energy: -420.613 where: short stacking energy: -156.893 Base-Backbone interact. energy: -0.001 local terms energy: -153.106353 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -49.007 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: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -555.053047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.053047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.495849 (E_RNA) where: Base-Base interactions energy: -410.835 where: short stacking energy: -157.863 Base-Backbone interact. energy: -0.022 local terms energy: -144.639038 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -45.828 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: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -532.365032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.365032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.501794 (E_RNA) where: Base-Base interactions energy: -393.620 where: short stacking energy: -144.151 Base-Backbone interact. energy: -0.056 local terms energy: -138.825902 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -479.585236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.585236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.556308 (E_RNA) where: Base-Base interactions energy: -370.128 where: short stacking energy: -139.868 Base-Backbone interact. energy: 1.673 local terms energy: -117.101060 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -32.987 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -600.917262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.917262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.243134 (E_RNA) where: Base-Base interactions energy: -430.545 where: short stacking energy: -161.380 Base-Backbone interact. energy: -0.011 local terms energy: -170.687341 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -595.813243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.813243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.849030 (E_RNA) where: Base-Base interactions energy: -427.350 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.004 local terms energy: -168.989643 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -583.024640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.024640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.041917 (E_RNA) where: Base-Base interactions energy: -429.007 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.002 local terms energy: -154.982469 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -559.783522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.783522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.946923 (E_RNA) where: Base-Base interactions energy: -415.635 where: short stacking energy: -156.198 Base-Backbone interact. energy: -0.007 local terms energy: -146.448821 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -545.481061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.481061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.728691 (E_RNA) where: Base-Base interactions energy: -391.009 where: short stacking energy: -144.882 Base-Backbone interact. energy: -0.701 local terms energy: -154.018824 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -42.973 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: 178 Temperature: 1.150000 Total energy: -562.811364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.811364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.877316 (E_RNA) where: Base-Base interactions energy: -416.655 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.002 local terms energy: -146.220240 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -50.593 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: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -553.379956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.379956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.999806 (E_RNA) where: Base-Base interactions energy: -406.416 where: short stacking energy: -155.345 Base-Backbone interact. energy: -0.001 local terms energy: -147.582994 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -563.231184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.231184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.339702 (E_RNA) where: Base-Base interactions energy: -415.114 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.001 local terms energy: -148.225361 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -47.841 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: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -529.092486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.092486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.684981 (E_RNA) where: Base-Base interactions energy: -387.210 where: short stacking energy: -142.847 Base-Backbone interact. energy: -0.244 local terms energy: -142.231441 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -474.184700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.184700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.606243 (E_RNA) where: Base-Base interactions energy: -342.940 where: short stacking energy: -122.903 Base-Backbone interact. energy: 0.938 local terms energy: -134.604656 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -591.708176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.708176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.846141 (E_RNA) where: Base-Base interactions energy: -431.376 where: short stacking energy: -165.832 Base-Backbone interact. energy: -0.003 local terms energy: -160.467101 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -590.651234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.651234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.861050 (E_RNA) where: Base-Base interactions energy: -428.693 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.239 local terms energy: -161.958009 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -589.282369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.282369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.648459 (E_RNA) where: Base-Base interactions energy: -424.130 where: short stacking energy: -160.796 Base-Backbone interact. energy: -0.002 local terms energy: -165.516157 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -569.642221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.642221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.810739 (E_RNA) where: Base-Base interactions energy: -417.776 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.003 local terms energy: -152.031691 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -47.320 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: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -553.519034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.519034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.738568 (E_RNA) where: Base-Base interactions energy: -398.320 where: short stacking energy: -150.704 Base-Backbone interact. energy: 0.302 local terms energy: -155.720488 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -570.935829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.935829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.660844 (E_RNA) where: Base-Base interactions energy: -417.577 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.001 local terms energy: -154.082979 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -561.697129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.697129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.194818 (E_RNA) where: Base-Base interactions energy: -413.216 where: short stacking energy: -156.968 Base-Backbone interact. energy: 0.527 local terms energy: -149.506353 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -50.838 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: 179 Temperature: 1.250000 Total energy: -558.642215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.642215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.934791 (E_RNA) where: Base-Base interactions energy: -403.968 where: short stacking energy: -151.927 Base-Backbone interact. energy: -0.005 local terms energy: -154.962060 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -533.083742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.083742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.469999 (E_RNA) where: Base-Base interactions energy: -386.247 where: short stacking energy: -143.609 Base-Backbone interact. energy: 0.383 local terms energy: -147.606410 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -44.301 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: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -467.846519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.846519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.813487 (E_RNA) where: Base-Base interactions energy: -342.313 where: short stacking energy: -131.743 Base-Backbone interact. energy: 2.196 local terms energy: -131.696440 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -596.997028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.997028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.145407 (E_RNA) where: Base-Base interactions energy: -430.758 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.004 local terms energy: -166.383749 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -50.342 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: 180 Temperature: 0.950000 Total energy: -594.345250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.345250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.575647 (E_RNA) where: Base-Base interactions energy: -430.360 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.001 local terms energy: -164.456748 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -581.003340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.003340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.338471 (E_RNA) where: Base-Base interactions energy: -417.501 where: short stacking energy: -161.862 Base-Backbone interact. energy: -0.002 local terms energy: -163.836339 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -584.544833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.544833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.628405 (E_RNA) where: Base-Base interactions energy: -429.465 where: short stacking energy: -162.739 Base-Backbone interact. energy: -0.000 local terms energy: -155.163701 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -581.321479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.321479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.512086 (E_RNA) where: Base-Base interactions energy: -419.860 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.000 local terms energy: -161.651621 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -540.947764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.947764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.242329 (E_RNA) where: Base-Base interactions energy: -403.523 where: short stacking energy: -151.699 Base-Backbone interact. energy: -0.422 local terms energy: -137.297053 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -46.426 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: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -555.594655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.594655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.714627 (E_RNA) where: Base-Base interactions energy: -401.602 where: short stacking energy: -151.468 Base-Backbone interact. energy: -0.123 local terms energy: -153.990102 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -48.661 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: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -541.322907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.322907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.881646 (E_RNA) where: Base-Base interactions energy: -399.946 where: short stacking energy: -151.173 Base-Backbone interact. energy: -0.002 local terms energy: -141.933845 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -533.081557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.081557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.649940 (E_RNA) where: Base-Base interactions energy: -399.082 where: short stacking energy: -150.817 Base-Backbone interact. energy: -0.001 local terms energy: -135.174753 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -458.127269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.127269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.352466 (E_RNA) where: Base-Base interactions energy: -345.837 where: short stacking energy: -130.245 Base-Backbone interact. energy: -0.201 local terms energy: -115.314423 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -601.113918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.113918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.415958 (E_RNA) where: Base-Base interactions energy: -435.578 where: short stacking energy: -167.499 Base-Backbone interact. energy: -0.007 local terms energy: -165.831382 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -49.084 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: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -589.852359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.852359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.986265 (E_RNA) where: Base-Base interactions energy: -416.651 where: short stacking energy: -160.903 Base-Backbone interact. energy: -0.144 local terms energy: -173.191157 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -50.858 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: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -584.752168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.752168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.006354 (E_RNA) where: Base-Base interactions energy: -424.028 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.042 local terms energy: -160.936722 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -576.865230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.865230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.204068 (E_RNA) where: Base-Base interactions energy: -423.494 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.001 local terms energy: -153.709770 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -578.962640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.962640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.277946 (E_RNA) where: Base-Base interactions energy: -416.744 where: short stacking energy: -157.206 Base-Backbone interact. energy: -0.003 local terms energy: -162.531375 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -50.307 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: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -546.625892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.625892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.828395 (E_RNA) where: Base-Base interactions energy: -407.629 where: short stacking energy: -148.966 Base-Backbone interact. energy: -0.008 local terms energy: -139.191656 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -46.947 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: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -535.601280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.601280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.904063 (E_RNA) where: Base-Base interactions energy: -407.799 where: short stacking energy: -149.296 Base-Backbone interact. energy: -0.579 local terms energy: -127.525882 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -12.337 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -556.365076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.365076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.462973 (E_RNA) where: Base-Base interactions energy: -404.516 where: short stacking energy: -148.324 Base-Backbone interact. energy: 0.158 local terms energy: -152.104776 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -49.047 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: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -541.447242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.447242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.574860 (E_RNA) where: Base-Base interactions energy: -391.180 where: short stacking energy: -143.811 Base-Backbone interact. energy: -0.005 local terms energy: -151.389724 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -468.504095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.504095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.466030 (E_RNA) where: Base-Base interactions energy: -352.188 where: short stacking energy: -130.617 Base-Backbone interact. energy: -0.978 local terms energy: -118.654119 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -589.356898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.356898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.509955 (E_RNA) where: Base-Base interactions energy: -435.049 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.011 local terms energy: -155.177414 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -589.428123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.428123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.935068 (E_RNA) where: Base-Base interactions energy: -422.384 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.005 local terms energy: -167.545746 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -590.078454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.078454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.633064 (E_RNA) where: Base-Base interactions energy: -424.691 where: short stacking energy: -164.233 Base-Backbone interact. energy: -0.001 local terms energy: -165.940362 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -51.351 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: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -576.574710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.574710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.846950 (E_RNA) where: Base-Base interactions energy: -420.678 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.003 local terms energy: -156.166727 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -572.800596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.800596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.340815 (E_RNA) where: Base-Base interactions energy: -416.900 where: short stacking energy: -163.024 Base-Backbone interact. energy: -0.292 local terms energy: -156.148341 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -50.899 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: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -569.386055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.386055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.624619 (E_RNA) where: Base-Base interactions energy: -422.846 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.002 local terms energy: -146.776224 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -553.860215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.860215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.183670 (E_RNA) where: Base-Base interactions energy: -399.732 where: short stacking energy: -146.898 Base-Backbone interact. energy: -0.055 local terms energy: -154.397150 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -528.790947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.790947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.231163 (E_RNA) where: Base-Base interactions energy: -386.068 where: short stacking energy: -139.278 Base-Backbone interact. energy: -0.261 local terms energy: -142.902219 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -42.053 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: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -555.793673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.793673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.374496 (E_RNA) where: Base-Base interactions energy: -408.951 where: short stacking energy: -156.871 Base-Backbone interact. energy: -0.000 local terms energy: -147.422717 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -49.960 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: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -460.051955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.051955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.242785 (E_RNA) where: Base-Base interactions energy: -339.312 where: short stacking energy: -124.263 Base-Backbone interact. energy: 0.432 local terms energy: -125.362771 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -587.868802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.868802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.118395 (E_RNA) where: Base-Base interactions energy: -415.956 where: short stacking energy: -158.583 Base-Backbone interact. energy: -0.001 local terms energy: -172.161747 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -590.013782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.013782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.434189 (E_RNA) where: Base-Base interactions energy: -434.630 where: short stacking energy: -168.495 Base-Backbone interact. energy: -0.003 local terms energy: -155.801595 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -48.731 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: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -597.258196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.258196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.544048 (E_RNA) where: Base-Base interactions energy: -434.203 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.002 local terms energy: -163.338943 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -51.038 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: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -576.414417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.414417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.559668 (E_RNA) where: Base-Base interactions energy: -420.819 where: short stacking energy: -161.246 Base-Backbone interact. energy: -0.000 local terms energy: -155.740303 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -49.284 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: 183 Temperature: 1.100000 Total energy: -560.093206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.093206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.324154 (E_RNA) where: Base-Base interactions energy: -411.781 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.006 local terms energy: -148.537367 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -50.161 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: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -567.385155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.385155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.614771 (E_RNA) where: Base-Base interactions energy: -417.748 where: short stacking energy: -155.160 Base-Backbone interact. energy: -0.000 local terms energy: -149.866102 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -558.263438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.263438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.384948 (E_RNA) where: Base-Base interactions energy: -410.949 where: short stacking energy: -157.173 Base-Backbone interact. energy: -0.002 local terms energy: -147.433907 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -553.187022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.187022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.768277 (E_RNA) where: Base-Base interactions energy: -407.495 where: short stacking energy: -155.312 Base-Backbone interact. energy: -0.001 local terms energy: -146.272190 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -522.588888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.588888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.084520 (E_RNA) where: Base-Base interactions energy: -381.380 where: short stacking energy: -142.574 Base-Backbone interact. energy: 3.500 local terms energy: -145.204161 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -43.627 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: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -457.577978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.577978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.145417 (E_RNA) where: Base-Base interactions energy: -333.424 where: short stacking energy: -121.159 Base-Backbone interact. energy: -0.019 local terms energy: -126.701841 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -30.106 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -598.022848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.022848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.162676 (E_RNA) where: Base-Base interactions energy: -426.461 where: short stacking energy: -161.113 Base-Backbone interact. energy: -0.001 local terms energy: -171.701295 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -51.233 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: 184 Temperature: 0.950000 Total energy: -587.752939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.752939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.184876 (E_RNA) where: Base-Base interactions energy: -423.617 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.130 local terms energy: -164.438179 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -580.461788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.461788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.622866 (E_RNA) where: Base-Base interactions energy: -421.358 where: short stacking energy: -158.501 Base-Backbone interact. energy: -0.001 local terms energy: -159.264376 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -585.827763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.827763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.035893 (E_RNA) where: Base-Base interactions energy: -427.201 where: short stacking energy: -165.579 Base-Backbone interact. energy: -0.001 local terms energy: -158.834121 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -576.949430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.949430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.299580 (E_RNA) where: Base-Base interactions energy: -420.630 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.001 local terms energy: -156.669200 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -559.439347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.439347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.738666 (E_RNA) where: Base-Base interactions energy: -402.214 where: short stacking energy: -152.013 Base-Backbone interact. energy: -0.025 local terms energy: -157.500283 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -557.709236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.709236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.799958 (E_RNA) where: Base-Base interactions energy: -406.806 where: short stacking energy: -152.235 Base-Backbone interact. energy: -0.150 local terms energy: -150.843621 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -555.688163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.688163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.063285 (E_RNA) where: Base-Base interactions energy: -415.705 where: short stacking energy: -155.427 Base-Backbone interact. energy: -0.006 local terms energy: -140.351809 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -47.938 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: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -530.631106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.631106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.954186 (E_RNA) where: Base-Base interactions energy: -395.970 where: short stacking energy: -151.067 Base-Backbone interact. energy: -0.575 local terms energy: -134.408987 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -42.647 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: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -484.844406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.844406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.367129 (E_RNA) where: Base-Base interactions energy: -350.050 where: short stacking energy: -129.587 Base-Backbone interact. energy: -0.353 local terms energy: -135.964185 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -35.729 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: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -605.828335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.828335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.221512 (E_RNA) where: Base-Base interactions energy: -435.676 where: short stacking energy: -169.629 Base-Backbone interact. energy: -0.000 local terms energy: -170.545533 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -52.260 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: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -590.155440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.155440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.558438 (E_RNA) where: Base-Base interactions energy: -430.390 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.003 local terms energy: -160.165706 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -585.842906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.842906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.944164 (E_RNA) where: Base-Base interactions energy: -422.685 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.002 local terms energy: -163.257482 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -583.323585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.323585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.511841 (E_RNA) where: Base-Base interactions energy: -421.329 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.013 local terms energy: -162.169253 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -51.807 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: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -574.078766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.078766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.234473 (E_RNA) where: Base-Base interactions energy: -421.439 where: short stacking energy: -160.610 Base-Backbone interact. energy: -0.000 local terms energy: -152.795059 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -51.069 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: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -559.077334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.077334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.494011 (E_RNA) where: Base-Base interactions energy: -400.176 where: short stacking energy: -155.179 Base-Backbone interact. energy: -0.084 local terms energy: -159.234009 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -49.159 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: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -548.827524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.827524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.960564 (E_RNA) where: Base-Base interactions energy: -402.764 where: short stacking energy: -153.022 Base-Backbone interact. energy: -0.020 local terms energy: -146.176912 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -50.860 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: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -537.070628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.070628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.268948 (E_RNA) where: Base-Base interactions energy: -397.868 where: short stacking energy: -143.845 Base-Backbone interact. energy: -0.421 local terms energy: -138.980758 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -42.805 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: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -534.460522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.460522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.939485 (E_RNA) where: Base-Base interactions energy: -393.548 where: short stacking energy: -144.488 Base-Backbone interact. energy: 0.081 local terms energy: -141.472227 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -47.358 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: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -477.391722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.391722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.316061 (E_RNA) where: Base-Base interactions energy: -362.982 where: short stacking energy: -131.857 Base-Backbone interact. energy: -0.391 local terms energy: -117.394387 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -589.742061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.742061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.792100 (E_RNA) where: Base-Base interactions energy: -433.027 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.005 local terms energy: -156.760124 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -584.986542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.986542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.166922 (E_RNA) where: Base-Base interactions energy: -425.205 where: short stacking energy: -162.773 Base-Backbone interact. energy: -0.001 local terms energy: -159.960320 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -49.639 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: 186 Temperature: 1.000000 Total energy: -583.746754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.746754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.919143 (E_RNA) where: Base-Base interactions energy: -425.524 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.008 local terms energy: -158.387031 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -577.580509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.580509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.735424 (E_RNA) where: Base-Base interactions energy: -414.168 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.021 local terms energy: -163.546590 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -578.495299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.495299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.724442 (E_RNA) where: Base-Base interactions energy: -416.650 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.011 local terms energy: -162.064086 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -51.927 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: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -559.903973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.903973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.098117 (E_RNA) where: Base-Base interactions energy: -425.765 where: short stacking energy: -161.609 Base-Backbone interact. energy: -0.001 local terms energy: -134.332169 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -557.847783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.847783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.176753 (E_RNA) where: Base-Base interactions energy: -404.221 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.042 local terms energy: -153.913905 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -532.052656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.052656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.357738 (E_RNA) where: Base-Base interactions energy: -402.013 where: short stacking energy: -149.866 Base-Backbone interact. energy: -0.718 local terms energy: -129.627001 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -528.448570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.448570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.099398 (E_RNA) where: Base-Base interactions energy: -397.874 where: short stacking energy: -154.754 Base-Backbone interact. energy: 1.923 local terms energy: -133.304589 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -451.252762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.252762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.050827 (E_RNA) where: Base-Base interactions energy: -331.146 where: short stacking energy: -120.494 Base-Backbone interact. energy: -0.098 local terms energy: -124.807124 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 4.798 (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: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -590.303703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.303703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.345796 (E_RNA) where: Base-Base interactions energy: -428.010 where: short stacking energy: -162.754 Base-Backbone interact. energy: -0.001 local terms energy: -162.334695 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -50.533 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: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -584.751771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.751771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.954647 (E_RNA) where: Base-Base interactions energy: -428.105 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.012 local terms energy: -156.908148 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -593.599806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.599806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.639744 (E_RNA) where: Base-Base interactions energy: -424.800 where: short stacking energy: -160.155 Base-Backbone interact. energy: -0.129 local terms energy: -168.710902 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -574.007584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.007584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.292698 (E_RNA) where: Base-Base interactions energy: -419.956 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.007 local terms energy: -154.329650 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -48.321 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: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -579.018043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.018043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.373440 (E_RNA) where: Base-Base interactions energy: -429.980 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.004 local terms energy: -149.389108 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -562.193244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.193244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.386310 (E_RNA) where: Base-Base interactions energy: -410.090 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.578 local terms energy: -151.718246 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -564.199752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.199752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.406545 (E_RNA) where: Base-Base interactions energy: -401.746 where: short stacking energy: -149.860 Base-Backbone interact. energy: -0.000 local terms energy: -162.660487 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -536.757510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.757510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.072948 (E_RNA) where: Base-Base interactions energy: -401.397 where: short stacking energy: -144.764 Base-Backbone interact. energy: -0.020 local terms energy: -137.386866 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -519.060240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.060240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.746080 (E_RNA) where: Base-Base interactions energy: -379.630 where: short stacking energy: -138.815 Base-Backbone interact. energy: -0.719 local terms energy: -139.397115 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -43.871 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: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -448.821147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.821147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.686532 (E_RNA) where: Base-Base interactions energy: -338.324 where: short stacking energy: -129.160 Base-Backbone interact. energy: 4.149 local terms energy: -120.511349 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 5.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -604.917452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.917452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.995421 (E_RNA) where: Base-Base interactions energy: -441.062 where: short stacking energy: -166.676 Base-Backbone interact. energy: -0.000 local terms energy: -163.932699 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -49.086 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: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -593.551247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.551247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.746686 (E_RNA) where: Base-Base interactions energy: -431.192 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.001 local terms energy: -162.553634 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -51.066 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: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -590.274157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.274157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.397812 (E_RNA) where: Base-Base interactions energy: -430.188 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.008 local terms energy: -160.202360 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -572.240436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.240436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.402833 (E_RNA) where: Base-Base interactions energy: -418.128 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.322 local terms energy: -153.952297 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -576.242821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.242821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.722418 (E_RNA) where: Base-Base interactions energy: -415.905 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.000 local terms energy: -160.816513 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -49.694 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: 188 Temperature: 1.150000 Total energy: -569.564111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.564111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.914043 (E_RNA) where: Base-Base interactions energy: -410.903 where: short stacking energy: -152.470 Base-Backbone interact. energy: -0.002 local terms energy: -159.008127 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -560.495376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.495376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.724433 (E_RNA) where: Base-Base interactions energy: -421.063 where: short stacking energy: -157.095 Base-Backbone interact. energy: -0.240 local terms energy: -139.422122 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -46.210 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: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -533.954312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.954312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.540032 (E_RNA) where: Base-Base interactions energy: -393.668 where: short stacking energy: -146.968 Base-Backbone interact. energy: -0.125 local terms energy: -142.086042 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -454.587566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.587566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.054214 (E_RNA) where: Base-Base interactions energy: -332.505 where: short stacking energy: -117.678 Base-Backbone interact. energy: 2.641 local terms energy: -130.190311 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 5.467 (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: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -523.422761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.422761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.440289 (E_RNA) where: Base-Base interactions energy: -382.042 where: short stacking energy: -141.763 Base-Backbone interact. energy: -0.181 local terms energy: -142.216816 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -44.850 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: 189 Temperature: 0.900000 Total energy: -598.647645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.647645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.857910 (E_RNA) where: Base-Base interactions energy: -432.835 where: short stacking energy: -165.525 Base-Backbone interact. energy: -0.022 local terms energy: -166.001422 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.496 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: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -590.271173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.271173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.608671 (E_RNA) where: Base-Base interactions energy: -425.301 where: short stacking energy: -163.363 Base-Backbone interact. energy: -0.005 local terms energy: -165.302472 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -49.426 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: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -584.226773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.226773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.397221 (E_RNA) where: Base-Base interactions energy: -424.373 where: short stacking energy: -161.369 Base-Backbone interact. energy: -0.003 local terms energy: -160.021663 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -49.470 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: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -578.627301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.627301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.829253 (E_RNA) where: Base-Base interactions energy: -428.674 where: short stacking energy: -165.060 Base-Backbone interact. energy: -0.003 local terms energy: -150.151683 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -573.989305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.989305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.153896 (E_RNA) where: Base-Base interactions energy: -420.241 where: short stacking energy: -159.335 Base-Backbone interact. energy: -0.001 local terms energy: -153.912700 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -50.219 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: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -555.886732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.886732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.250519 (E_RNA) where: Base-Base interactions energy: -407.555 where: short stacking energy: -158.032 Base-Backbone interact. energy: -0.027 local terms energy: -148.668613 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -560.232548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.232548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.636390 (E_RNA) where: Base-Base interactions energy: -417.599 where: short stacking energy: -154.933 Base-Backbone interact. energy: 1.216 local terms energy: -144.252870 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -48.469 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: 189 Temperature: 1.250000 Total energy: -538.872960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.872960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.208842 (E_RNA) where: Base-Base interactions energy: -402.267 where: short stacking energy: -147.719 Base-Backbone interact. energy: -0.057 local terms energy: -137.329594 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -11.999 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -472.119388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.119388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.437705 (E_RNA) where: Base-Base interactions energy: -349.842 where: short stacking energy: -126.572 Base-Backbone interact. energy: 1.182 local terms energy: -124.777165 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -501.643071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.643071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.316278 (E_RNA) where: Base-Base interactions energy: -369.692 where: short stacking energy: -133.479 Base-Backbone interact. energy: 1.847 local terms energy: -134.471422 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -46.336 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: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -596.560377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.560377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.927780 (E_RNA) where: Base-Base interactions energy: -427.680 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.001 local terms energy: -169.247705 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -592.999132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.999132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.197481 (E_RNA) where: Base-Base interactions energy: -429.664 where: short stacking energy: -163.889 Base-Backbone interact. energy: -0.051 local terms energy: -163.482198 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -585.623597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.623597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.947079 (E_RNA) where: Base-Base interactions energy: -423.432 where: short stacking energy: -160.474 Base-Backbone interact. energy: -0.001 local terms energy: -162.514187 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -50.966 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: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -581.971209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.971209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.190877 (E_RNA) where: Base-Base interactions energy: -421.020 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.004 local terms energy: -161.167478 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -51.004 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: 190 Temperature: 1.100000 Total energy: -567.690105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.690105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.911395 (E_RNA) where: Base-Base interactions energy: -415.430 where: short stacking energy: -158.231 Base-Backbone interact. energy: -0.001 local terms energy: -152.480518 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -48.664 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: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -565.486946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.486946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.864297 (E_RNA) where: Base-Base interactions energy: -413.071 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.290 local terms energy: -152.503482 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -48.181 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: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -563.444246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.444246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.571499 (E_RNA) where: Base-Base interactions energy: -420.312 where: short stacking energy: -153.046 Base-Backbone interact. energy: -0.003 local terms energy: -143.256691 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -51.012 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: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -545.878349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.878349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.623384 (E_RNA) where: Base-Base interactions energy: -403.841 where: short stacking energy: -151.065 Base-Backbone interact. energy: -0.004 local terms energy: -142.778517 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -530.425926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.425926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.844302 (E_RNA) where: Base-Base interactions energy: -403.203 where: short stacking energy: -148.683 Base-Backbone interact. energy: -0.582 local terms energy: -127.059770 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -43.017 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -452.480828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.480828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.992785 (E_RNA) where: Base-Base interactions energy: -333.940 where: short stacking energy: -112.164 Base-Backbone interact. energy: 1.563 local terms energy: -120.616276 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -598.461580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.461580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.518448 (E_RNA) where: Base-Base interactions energy: -432.183 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.041 local terms energy: -166.293962 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -592.972627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.972627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.239429 (E_RNA) where: Base-Base interactions energy: -434.592 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.009 local terms energy: -158.638007 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -585.327731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.327731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.413136 (E_RNA) where: Base-Base interactions energy: -429.653 where: short stacking energy: -165.412 Base-Backbone interact. energy: -0.002 local terms energy: -155.757893 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -47.893 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: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -574.473528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.473528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.858032 (E_RNA) where: Base-Base interactions energy: -413.436 where: short stacking energy: -157.767 Base-Backbone interact. energy: -0.134 local terms energy: -161.287270 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -48.905 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: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -563.872006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.872006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.294383 (E_RNA) where: Base-Base interactions energy: -409.103 where: short stacking energy: -155.521 Base-Backbone interact. energy: -0.051 local terms energy: -155.140636 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -48.284 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: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -573.411348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.411348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.681528 (E_RNA) where: Base-Base interactions energy: -416.466 where: short stacking energy: -161.003 Base-Backbone interact. energy: -0.002 local terms energy: -157.213553 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -562.837340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.837340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.217804 (E_RNA) where: Base-Base interactions energy: -407.276 where: short stacking energy: -154.794 Base-Backbone interact. energy: -0.006 local terms energy: -155.936214 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -527.047520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.047520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.143035 (E_RNA) where: Base-Base interactions energy: -393.078 where: short stacking energy: -143.595 Base-Backbone interact. energy: -0.307 local terms energy: -133.757761 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -534.858916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.858916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.066267 (E_RNA) where: Base-Base interactions energy: -393.906 where: short stacking energy: -148.478 Base-Backbone interact. energy: 0.418 local terms energy: -141.577888 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -436.831301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.831301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.425518 (E_RNA) where: Base-Base interactions energy: -317.105 where: short stacking energy: -116.263 Base-Backbone interact. energy: -2.561 local terms energy: -120.759379 where: bonds (distance) C4'-P energy: -8.208 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 3.594 (S_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: 192 Temperature: 0.900000 Total energy: -598.057350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.057350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.403258 (E_RNA) where: Base-Base interactions energy: -431.299 where: short stacking energy: -166.916 Base-Backbone interact. energy: -0.240 local terms energy: -166.864446 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -52.948 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: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -591.375294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.375294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.731701 (E_RNA) where: Base-Base interactions energy: -430.099 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.001 local terms energy: -161.631798 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -580.047446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.047446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.141915 (E_RNA) where: Base-Base interactions energy: -425.817 where: short stacking energy: -160.836 Base-Backbone interact. energy: -0.001 local terms energy: -154.323873 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -577.021099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.021099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.605582 (E_RNA) where: Base-Base interactions energy: -418.965 where: short stacking energy: -161.941 Base-Backbone interact. energy: -0.164 local terms energy: -158.476491 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -578.421338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.421338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.532637 (E_RNA) where: Base-Base interactions energy: -431.263 where: short stacking energy: -167.662 Base-Backbone interact. energy: -0.001 local terms energy: -147.268875 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -556.925482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.925482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.215689 (E_RNA) where: Base-Base interactions energy: -398.895 where: short stacking energy: -154.137 Base-Backbone interact. energy: -0.008 local terms energy: -158.313002 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -47.683 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: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -562.371689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.371689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.807890 (E_RNA) where: Base-Base interactions energy: -409.673 where: short stacking energy: -156.284 Base-Backbone interact. energy: -0.545 local terms energy: -152.589338 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -45.136 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: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -554.057708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.057708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.415128 (E_RNA) where: Base-Base interactions energy: -409.567 where: short stacking energy: -156.759 Base-Backbone interact. energy: -0.001 local terms energy: -144.847478 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -49.930 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: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -528.982791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.982791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.295570 (E_RNA) where: Base-Base interactions energy: -389.463 where: short stacking energy: -144.844 Base-Backbone interact. energy: -0.123 local terms energy: -139.709066 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -48.021 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: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -412.428406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.428406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.286086 (E_RNA) where: Base-Base interactions energy: -296.372 where: short stacking energy: -110.552 Base-Backbone interact. energy: -0.971 local terms energy: -120.942756 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -32.908 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: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -597.105786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.105786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.197578 (E_RNA) where: Base-Base interactions energy: -433.063 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.004 local terms energy: -164.130827 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -48.693 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: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -590.433000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.433000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.476983 (E_RNA) where: Base-Base interactions energy: -428.178 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.001 local terms energy: -162.298154 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -589.157768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.157768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.471501 (E_RNA) where: Base-Base interactions energy: -423.316 where: short stacking energy: -159.972 Base-Backbone interact. energy: -0.000 local terms energy: -166.155217 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -50.200 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: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -582.075162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.075162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.163244 (E_RNA) where: Base-Base interactions energy: -421.394 where: short stacking energy: -159.392 Base-Backbone interact. energy: -0.001 local terms energy: -160.768228 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -563.100325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.100325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.410482 (E_RNA) where: Base-Base interactions energy: -415.446 where: short stacking energy: -157.168 Base-Backbone interact. energy: -0.003 local terms energy: -147.961070 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -542.312727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.312727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.142414 (E_RNA) where: Base-Base interactions energy: -397.032 where: short stacking energy: -150.998 Base-Backbone interact. energy: -0.317 local terms energy: -145.793393 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -555.356634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.356634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.757186 (E_RNA) where: Base-Base interactions energy: -403.682 where: short stacking energy: -145.565 Base-Backbone interact. energy: -0.001 local terms energy: -152.073965 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -535.394791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.394791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.695217 (E_RNA) where: Base-Base interactions energy: -394.602 where: short stacking energy: -146.441 Base-Backbone interact. energy: 0.179 local terms energy: -141.272268 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -535.034807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.034807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.232568 (E_RNA) where: Base-Base interactions energy: -394.579 where: short stacking energy: -149.055 Base-Backbone interact. energy: -0.002 local terms energy: -140.651511 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -45.711 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: 193 Temperature: 1.350000 Total energy: -450.903225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.903225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.488493 (E_RNA) where: Base-Base interactions energy: -333.678 where: short stacking energy: -112.451 Base-Backbone interact. energy: 0.777 local terms energy: -120.587763 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -597.454593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.454593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.516704 (E_RNA) where: Base-Base interactions energy: -432.423 where: short stacking energy: -164.630 Base-Backbone interact. energy: -0.007 local terms energy: -165.086741 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -586.694730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.694730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.922341 (E_RNA) where: Base-Base interactions energy: -419.336 where: short stacking energy: -162.169 Base-Backbone interact. energy: -0.020 local terms energy: -167.566412 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -588.472741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.472741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.042457 (E_RNA) where: Base-Base interactions energy: -429.567 where: short stacking energy: -168.427 Base-Backbone interact. energy: -0.000 local terms energy: -159.475014 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -49.604 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: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -578.090223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.090223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.628286 (E_RNA) where: Base-Base interactions energy: -427.639 where: short stacking energy: -163.384 Base-Backbone interact. energy: -0.000 local terms energy: -150.988521 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -49.933 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: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -563.007661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.007661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.186385 (E_RNA) where: Base-Base interactions energy: -415.737 where: short stacking energy: -157.395 Base-Backbone interact. energy: -0.266 local terms energy: -147.183456 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -555.590456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.590456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.244755 (E_RNA) where: Base-Base interactions energy: -408.637 where: short stacking energy: -157.942 Base-Backbone interact. energy: -0.002 local terms energy: -147.606040 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -544.675243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.675243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.883890 (E_RNA) where: Base-Base interactions energy: -394.357 where: short stacking energy: -150.779 Base-Backbone interact. energy: -0.311 local terms energy: -150.216326 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -550.310342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.310342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.847196 (E_RNA) where: Base-Base interactions energy: -410.836 where: short stacking energy: -158.712 Base-Backbone interact. energy: 1.386 local terms energy: -141.397172 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -49.013 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: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -540.542999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.542999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.827025 (E_RNA) where: Base-Base interactions energy: -394.544 where: short stacking energy: -150.625 Base-Backbone interact. energy: -0.227 local terms energy: -146.055928 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -43.773 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: 194 Temperature: 1.350000 Total energy: -479.078610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.078610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.367914 (E_RNA) where: Base-Base interactions energy: -355.314 where: short stacking energy: -128.586 Base-Backbone interact. energy: 0.025 local terms energy: -125.079383 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -596.695646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.695646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.909094 (E_RNA) where: Base-Base interactions energy: -432.589 where: short stacking energy: -161.190 Base-Backbone interact. energy: 0.159 local terms energy: -164.478782 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -50.221 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: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -587.244548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.244548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.513906 (E_RNA) where: Base-Base interactions energy: -430.043 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.000 local terms energy: -157.470841 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -48.908 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: 195 Temperature: 1.000000 Total energy: -599.026274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.026274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.279087 (E_RNA) where: Base-Base interactions energy: -428.275 where: short stacking energy: -164.068 Base-Backbone interact. energy: -0.122 local terms energy: -170.882506 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -49.802 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: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -573.652862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.652862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.858891 (E_RNA) where: Base-Base interactions energy: -415.557 where: short stacking energy: -158.715 Base-Backbone interact. energy: -0.002 local terms energy: -158.300574 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -564.610044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.610044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.037460 (E_RNA) where: Base-Base interactions energy: -411.032 where: short stacking energy: -151.989 Base-Backbone interact. energy: -0.070 local terms energy: -155.215363 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -564.689187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.689187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.609560 (E_RNA) where: Base-Base interactions energy: -415.306 where: short stacking energy: -160.544 Base-Backbone interact. energy: -0.042 local terms energy: -150.260965 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -541.965226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.965226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.098307 (E_RNA) where: Base-Base interactions energy: -401.080 where: short stacking energy: -143.953 Base-Backbone interact. energy: -0.040 local terms energy: -140.978773 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -46.833 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: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -558.413661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.413661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.663508 (E_RNA) where: Base-Base interactions energy: -405.270 where: short stacking energy: -158.102 Base-Backbone interact. energy: -0.125 local terms energy: -153.268197 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -50.236 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: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -542.697212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.697212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.244066 (E_RNA) where: Base-Base interactions energy: -406.797 where: short stacking energy: -152.391 Base-Backbone interact. energy: -0.099 local terms energy: -136.348498 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -490.074025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.074025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.458881 (E_RNA) where: Base-Base interactions energy: -354.680 where: short stacking energy: -128.893 Base-Backbone interact. energy: 0.048 local terms energy: -135.826020 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -609.905806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.905806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.072134 (E_RNA) where: Base-Base interactions energy: -438.676 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.000 local terms energy: -171.396227 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -53.005 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -588.231899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.231899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.396334 (E_RNA) where: Base-Base interactions energy: -419.424 where: short stacking energy: -155.642 Base-Backbone interact. energy: -0.001 local terms energy: -168.971716 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -49.823 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: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -585.416803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.416803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.718592 (E_RNA) where: Base-Base interactions energy: -431.395 where: short stacking energy: -164.630 Base-Backbone interact. energy: -0.050 local terms energy: -154.273670 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -578.837129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.837129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.049583 (E_RNA) where: Base-Base interactions energy: -417.999 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.001 local terms energy: -161.050112 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -572.670843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.670843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.100432 (E_RNA) where: Base-Base interactions energy: -418.987 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.124 local terms energy: -153.988528 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -550.834870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.834870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.170091 (E_RNA) where: Base-Base interactions energy: -409.386 where: short stacking energy: -152.749 Base-Backbone interact. energy: -0.136 local terms energy: -142.544150 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -43.999 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -546.832718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.832718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.420170 (E_RNA) where: Base-Base interactions energy: -406.443 where: short stacking energy: -150.755 Base-Backbone interact. energy: -0.026 local terms energy: -140.951342 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -533.114741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.114741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.976060 (E_RNA) where: Base-Base interactions energy: -395.638 where: short stacking energy: -144.860 Base-Backbone interact. energy: 0.370 local terms energy: -138.708403 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -48.431 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: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -541.224147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.224147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.662578 (E_RNA) where: Base-Base interactions energy: -397.295 where: short stacking energy: -145.591 Base-Backbone interact. energy: -0.002 local terms energy: -144.365875 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -478.536415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.536415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.027883 (E_RNA) where: Base-Base interactions energy: -351.026 where: short stacking energy: -123.774 Base-Backbone interact. energy: 2.569 local terms energy: -133.759860 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -601.099835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.099835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.416372 (E_RNA) where: Base-Base interactions energy: -429.142 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.000 local terms energy: -172.274137 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -590.528431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.528431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.769202 (E_RNA) where: Base-Base interactions energy: -432.099 where: short stacking energy: -161.575 Base-Backbone interact. energy: -0.001 local terms energy: -158.668734 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -50.038 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: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -581.372778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.372778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.627229 (E_RNA) where: Base-Base interactions energy: -415.087 where: short stacking energy: -155.921 Base-Backbone interact. energy: -0.002 local terms energy: -166.538536 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -51.114 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: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -574.911629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.911629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.340220 (E_RNA) where: Base-Base interactions energy: -416.675 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.001 local terms energy: -158.664998 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -568.609666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.609666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.769423 (E_RNA) where: Base-Base interactions energy: -417.348 where: short stacking energy: -159.912 Base-Backbone interact. energy: -0.001 local terms energy: -151.421238 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -553.956911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.956911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.375250 (E_RNA) where: Base-Base interactions energy: -403.346 where: short stacking energy: -151.038 Base-Backbone interact. energy: -0.003 local terms energy: -151.026407 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -550.836014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.836014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.878612 (E_RNA) where: Base-Base interactions energy: -404.418 where: short stacking energy: -151.894 Base-Backbone interact. energy: -0.195 local terms energy: -147.295781 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -542.835886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.835886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.205641 (E_RNA) where: Base-Base interactions energy: -405.393 where: short stacking energy: -155.388 Base-Backbone interact. energy: -0.002 local terms energy: -137.810305 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -532.931381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.931381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.455479 (E_RNA) where: Base-Base interactions energy: -397.153 where: short stacking energy: -151.614 Base-Backbone interact. energy: 1.964 local terms energy: -138.266022 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -48.092 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: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -499.844061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.844061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.347148 (E_RNA) where: Base-Base interactions energy: -374.903 where: short stacking energy: -134.460 Base-Backbone interact. energy: 0.946 local terms energy: -126.389582 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -40.963 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: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -593.584743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.584743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.899997 (E_RNA) where: Base-Base interactions energy: -430.528 where: short stacking energy: -164.192 Base-Backbone interact. energy: -0.001 local terms energy: -163.371143 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -50.311 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: 198 Temperature: 0.950000 Total energy: -594.804212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.804212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.012064 (E_RNA) where: Base-Base interactions energy: -431.545 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.001 local terms energy: -163.466090 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -590.749428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.749428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.995086 (E_RNA) where: Base-Base interactions energy: -427.324 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.009 local terms energy: -163.662151 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -580.659674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.659674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.906814 (E_RNA) where: Base-Base interactions energy: -419.741 where: short stacking energy: -158.045 Base-Backbone interact. energy: -0.239 local terms energy: -160.927445 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -569.731148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.731148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.900991 (E_RNA) where: Base-Base interactions energy: -417.888 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.001 local terms energy: -152.012710 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -543.968978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.968978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.777842 (E_RNA) where: Base-Base interactions energy: -395.501 where: short stacking energy: -146.676 Base-Backbone interact. energy: -0.002 local terms energy: -149.275160 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -46.437 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: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -557.887359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.887359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.257667 (E_RNA) where: Base-Base interactions energy: -410.847 where: short stacking energy: -157.546 Base-Backbone interact. energy: -0.001 local terms energy: -147.409868 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -48.411 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: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -532.680900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.680900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.250631 (E_RNA) where: Base-Base interactions energy: -391.256 where: short stacking energy: -151.301 Base-Backbone interact. energy: -0.076 local terms energy: -143.372967 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -537.803980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.803980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.382159 (E_RNA) where: Base-Base interactions energy: -407.469 where: short stacking energy: -156.247 Base-Backbone interact. energy: -0.011 local terms energy: -130.902061 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -48.545 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: 198 Temperature: 1.350000 Total energy: -478.285816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.285816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.950777 (E_RNA) where: Base-Base interactions energy: -360.143 where: short stacking energy: -136.466 Base-Backbone interact. energy: 1.905 local terms energy: -130.475672 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.763 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -594.915294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.915294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.001538 (E_RNA) where: Base-Base interactions energy: -431.345 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.135 local terms energy: -163.520736 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -49.922 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: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -600.652859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.652859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.788710 (E_RNA) where: Base-Base interactions energy: -434.817 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.001 local terms energy: -165.970794 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -587.977718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.977718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.478512 (E_RNA) where: Base-Base interactions energy: -420.036 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.001 local terms energy: -168.442039 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -50.418 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: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -584.501990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.501990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.804789 (E_RNA) where: Base-Base interactions energy: -429.491 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.000 local terms energy: -155.312990 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -567.872938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.872938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.254799 (E_RNA) where: Base-Base interactions energy: -409.140 where: short stacking energy: -153.363 Base-Backbone interact. energy: -0.001 local terms energy: -159.113449 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -49.095 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: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -562.386167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.386167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.683388 (E_RNA) where: Base-Base interactions energy: -404.369 where: short stacking energy: -153.543 Base-Backbone interact. energy: -0.001 local terms energy: -159.096365 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -543.762494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.762494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.271257 (E_RNA) where: Base-Base interactions energy: -407.883 where: short stacking energy: -156.737 Base-Backbone interact. energy: -0.127 local terms energy: -136.260712 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -548.068789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.068789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.250956 (E_RNA) where: Base-Base interactions energy: -412.012 where: short stacking energy: -158.181 Base-Backbone interact. energy: -0.014 local terms energy: -136.225358 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -522.175650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.175650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.734271 (E_RNA) where: Base-Base interactions energy: -388.369 where: short stacking energy: -143.833 Base-Backbone interact. energy: -0.361 local terms energy: -134.004826 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -476.112217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.112217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.965145 (E_RNA) where: Base-Base interactions energy: -351.977 where: short stacking energy: -123.887 Base-Backbone interact. energy: 0.312 local terms energy: -125.300184 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -38.108 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: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -601.200088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.200088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.394313 (E_RNA) where: Base-Base interactions energy: -430.044 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.000 local terms energy: -171.349835 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -51.049 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: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -584.564254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.564254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.797182 (E_RNA) where: Base-Base interactions energy: -422.268 where: short stacking energy: -165.016 Base-Backbone interact. energy: -0.166 local terms energy: -162.363987 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -588.562815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.562815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.769533 (E_RNA) where: Base-Base interactions energy: -424.713 where: short stacking energy: -161.051 Base-Backbone interact. energy: -0.005 local terms energy: -164.050967 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -575.342975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.342975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.634236 (E_RNA) where: Base-Base interactions energy: -417.423 where: short stacking energy: -158.941 Base-Backbone interact. energy: -0.005 local terms energy: -158.206911 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -570.793260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.793260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.895725 (E_RNA) where: Base-Base interactions energy: -416.631 where: short stacking energy: -152.810 Base-Backbone interact. energy: -0.001 local terms energy: -154.263633 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -560.261949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.261949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.818925 (E_RNA) where: Base-Base interactions energy: -406.956 where: short stacking energy: -158.711 Base-Backbone interact. energy: -0.161 local terms energy: -153.701848 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -48.873 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: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -559.177078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.177078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.741657 (E_RNA) where: Base-Base interactions energy: -406.964 where: short stacking energy: -156.235 Base-Backbone interact. energy: 0.281 local terms energy: -153.846266 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -535.791392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.791392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.122327 (E_RNA) where: Base-Base interactions energy: -393.703 where: short stacking energy: -148.593 Base-Backbone interact. energy: -0.002 local terms energy: -142.417171 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -512.440679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.440679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.869496 (E_RNA) where: Base-Base interactions energy: -378.614 where: short stacking energy: -133.015 Base-Backbone interact. energy: -0.709 local terms energy: -133.546963 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -44.621 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -478.883218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.883218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.931810 (E_RNA) where: Base-Base interactions energy: -361.377 where: short stacking energy: -127.920 Base-Backbone interact. energy: 1.255 local terms energy: -119.810156 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -591.038713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.038713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.298554 (E_RNA) where: Base-Base interactions energy: -428.624 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.000 local terms energy: -162.674470 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -50.241 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: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -585.903094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.903094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.134187 (E_RNA) where: Base-Base interactions energy: -420.001 where: short stacking energy: -166.159 Base-Backbone interact. energy: -0.027 local terms energy: -166.106312 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -578.793197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.793197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.963522 (E_RNA) where: Base-Base interactions energy: -420.482 where: short stacking energy: -157.870 Base-Backbone interact. energy: 0.170 local terms energy: -158.651250 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -574.813898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.813898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.968030 (E_RNA) where: Base-Base interactions energy: -414.247 where: short stacking energy: -158.665 Base-Backbone interact. energy: -0.002 local terms energy: -160.719433 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -583.892506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.892506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.058431 (E_RNA) where: Base-Base interactions energy: -421.965 where: short stacking energy: -159.025 Base-Backbone interact. energy: -0.000 local terms energy: -162.093397 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -570.704127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.704127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.888062 (E_RNA) where: Base-Base interactions energy: -419.528 where: short stacking energy: -161.509 Base-Backbone interact. energy: -0.000 local terms energy: -152.116234 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -555.594255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.594255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.825416 (E_RNA) where: Base-Base interactions energy: -415.808 where: short stacking energy: -154.391 Base-Backbone interact. energy: -0.002 local terms energy: -140.015440 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -546.511210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.511210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.814302 (E_RNA) where: Base-Base interactions energy: -399.177 where: short stacking energy: -154.606 Base-Backbone interact. energy: -0.174 local terms energy: -147.462734 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -506.146276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.146276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.828890 (E_RNA) where: Base-Base interactions energy: -378.328 where: short stacking energy: -134.633 Base-Backbone interact. energy: -0.259 local terms energy: -128.241745 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -503.057455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.057455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.519571 (E_RNA) where: Base-Base interactions energy: -373.677 where: short stacking energy: -142.058 Base-Backbone interact. energy: 0.918 local terms energy: -131.455228 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -595.662983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.662983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.816247 (E_RNA) where: Base-Base interactions energy: -432.981 where: short stacking energy: -164.016 Base-Backbone interact. energy: -0.004 local terms energy: -162.830975 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -49.960 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: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -586.477797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.477797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.690855 (E_RNA) where: Base-Base interactions energy: -424.761 where: short stacking energy: -162.502 Base-Backbone interact. energy: -0.002 local terms energy: -161.927754 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -578.629783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.629783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.062311 (E_RNA) where: Base-Base interactions energy: -414.439 where: short stacking energy: -159.242 Base-Backbone interact. energy: -0.008 local terms energy: -164.615230 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -52.260 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: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -581.670512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.670512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.048632 (E_RNA) where: Base-Base interactions energy: -417.496 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.011 local terms energy: -164.542041 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -563.743126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.743126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.099088 (E_RNA) where: Base-Base interactions energy: -405.441 where: short stacking energy: -152.877 Base-Backbone interact. energy: -0.001 local terms energy: -161.049648 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -576.225076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.225076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.495103 (E_RNA) where: Base-Base interactions energy: -418.911 where: short stacking energy: -157.421 Base-Backbone interact. energy: -0.001 local terms energy: -157.713275 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -546.374112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.374112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.031879 (E_RNA) where: Base-Base interactions energy: -399.665 where: short stacking energy: -150.715 Base-Backbone interact. energy: -0.001 local terms energy: -147.365932 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -47.081 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: 202 Temperature: 1.250000 Total energy: -557.470104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.470104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.744171 (E_RNA) where: Base-Base interactions energy: -403.785 where: short stacking energy: -154.948 Base-Backbone interact. energy: -0.001 local terms energy: -153.958049 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -51.032 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: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -518.431174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.431174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.637262 (E_RNA) where: Base-Base interactions energy: -379.401 where: short stacking energy: -141.783 Base-Backbone interact. energy: -0.039 local terms energy: -140.446040 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -505.785312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.785312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.716959 (E_RNA) where: Base-Base interactions energy: -372.912 where: short stacking energy: -140.439 Base-Backbone interact. energy: -0.406 local terms energy: -136.482321 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -594.107042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.107042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.200944 (E_RNA) where: Base-Base interactions energy: -426.903 where: short stacking energy: -161.852 Base-Backbone interact. energy: -0.000 local terms energy: -167.563249 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -590.046791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.046791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.247987 (E_RNA) where: Base-Base interactions energy: -422.797 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.004 local terms energy: -167.447669 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -48.453 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: 203 Temperature: 1.000000 Total energy: -583.586507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.586507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.802714 (E_RNA) where: Base-Base interactions energy: -421.393 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.002 local terms energy: -162.407881 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -52.845 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: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -572.646323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.646323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.867731 (E_RNA) where: Base-Base interactions energy: -415.165 where: short stacking energy: -156.732 Base-Backbone interact. energy: -0.009 local terms energy: -157.693277 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -50.118 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: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -546.617443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.617443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.095236 (E_RNA) where: Base-Base interactions energy: -394.263 where: short stacking energy: -146.169 Base-Backbone interact. energy: -0.003 local terms energy: -152.828413 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -567.917801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.917801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.041214 (E_RNA) where: Base-Base interactions energy: -409.445 where: short stacking energy: -154.783 Base-Backbone interact. energy: -0.006 local terms energy: -158.590295 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -49.430 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: 203 Temperature: 1.200000 Total energy: -559.654111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.654111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.172444 (E_RNA) where: Base-Base interactions energy: -414.992 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.123 local terms energy: -145.998299 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -559.434376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.434376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.869478 (E_RNA) where: Base-Base interactions energy: -400.993 where: short stacking energy: -151.354 Base-Backbone interact. energy: -0.001 local terms energy: -158.876156 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -526.524506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.524506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.833374 (E_RNA) where: Base-Base interactions energy: -386.583 where: short stacking energy: -142.068 Base-Backbone interact. energy: -0.001 local terms energy: -140.249409 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -45.040 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: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -485.450539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.450539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.597067 (E_RNA) where: Base-Base interactions energy: -354.597 where: short stacking energy: -135.269 Base-Backbone interact. energy: 1.473 local terms energy: -134.473597 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -42.938 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: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -595.192685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.192685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.431216 (E_RNA) where: Base-Base interactions energy: -423.803 where: short stacking energy: -161.407 Base-Backbone interact. energy: 1.617 local terms energy: -173.245151 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -583.228872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.228872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.332565 (E_RNA) where: Base-Base interactions energy: -432.430 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.003 local terms energy: -153.093455 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -583.857932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.857932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.288888 (E_RNA) where: Base-Base interactions energy: -427.753 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.002 local terms energy: -156.534398 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -571.211212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.211212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.678696 (E_RNA) where: Base-Base interactions energy: -410.090 where: short stacking energy: -153.741 Base-Backbone interact. energy: -0.047 local terms energy: -161.542158 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -47.713 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: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -569.833359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.833359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.103501 (E_RNA) where: Base-Base interactions energy: -415.625 where: short stacking energy: -159.038 Base-Backbone interact. energy: -0.126 local terms energy: -154.742668 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -565.651791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.651791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.343021 (E_RNA) where: Base-Base interactions energy: -411.954 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.001 local terms energy: -155.118192 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -550.827538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.827538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.066380 (E_RNA) where: Base-Base interactions energy: -409.977 where: short stacking energy: -150.980 Base-Backbone interact. energy: -0.001 local terms energy: -141.089149 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -553.605815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.605815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.883308 (E_RNA) where: Base-Base interactions energy: -408.426 where: short stacking energy: -153.764 Base-Backbone interact. energy: -0.005 local terms energy: -145.452148 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -51.109 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: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -537.987011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.987011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.203135 (E_RNA) where: Base-Base interactions energy: -403.715 where: short stacking energy: -149.538 Base-Backbone interact. energy: -0.106 local terms energy: -134.381864 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -43.268 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: 204 Temperature: 1.350000 Total energy: -485.740473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.740473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.612728 (E_RNA) where: Base-Base interactions energy: -354.529 where: short stacking energy: -125.171 Base-Backbone interact. energy: -1.317 local terms energy: -130.767518 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -39.991 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: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -600.384353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.384353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.828238 (E_RNA) where: Base-Base interactions energy: -431.440 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.001 local terms energy: -169.386778 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -585.942786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.942786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.671149 (E_RNA) where: Base-Base interactions energy: -421.595 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.002 local terms energy: -165.074464 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -47.063 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: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -585.108635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.108635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.523421 (E_RNA) where: Base-Base interactions energy: -426.383 where: short stacking energy: -161.425 Base-Backbone interact. energy: 0.518 local terms energy: -159.658250 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -564.177199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.177199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.267347 (E_RNA) where: Base-Base interactions energy: -415.669 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.002 local terms energy: -148.596669 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -566.063911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.063911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.212172 (E_RNA) where: Base-Base interactions energy: -420.335 where: short stacking energy: -154.880 Base-Backbone interact. energy: -0.004 local terms energy: -146.790325 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -568.850041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.850041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.158868 (E_RNA) where: Base-Base interactions energy: -419.797 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.290 local terms energy: -149.071334 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -550.849727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.849727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.050002 (E_RNA) where: Base-Base interactions energy: -402.387 where: short stacking energy: -150.199 Base-Backbone interact. energy: -0.011 local terms energy: -148.651765 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -48.642 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: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -550.874340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.874340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.988262 (E_RNA) where: Base-Base interactions energy: -402.878 where: short stacking energy: -157.293 Base-Backbone interact. energy: -0.024 local terms energy: -149.329698 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -531.127543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.127543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.150196 (E_RNA) where: Base-Base interactions energy: -389.432 where: short stacking energy: -148.498 Base-Backbone interact. energy: -0.035 local terms energy: -142.683125 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -47.439 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: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -474.288686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.288686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.247511 (E_RNA) where: Base-Base interactions energy: -345.888 where: short stacking energy: -129.312 Base-Backbone interact. energy: -0.692 local terms energy: -133.118242 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.450 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -604.538751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.538751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.563229 (E_RNA) where: Base-Base interactions energy: -440.705 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.000 local terms energy: -163.858399 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -50.989 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: 206 Temperature: 0.950000 Total energy: -587.663863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.663863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.826217 (E_RNA) where: Base-Base interactions energy: -423.268 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.001 local terms energy: -164.556998 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -583.745919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.745919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.980858 (E_RNA) where: Base-Base interactions energy: -423.276 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.001 local terms energy: -160.704342 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -578.401639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.401639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.661978 (E_RNA) where: Base-Base interactions energy: -411.097 where: short stacking energy: -151.720 Base-Backbone interact. energy: -0.002 local terms energy: -167.562200 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -577.398969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.398969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.479443 (E_RNA) where: Base-Base interactions energy: -429.712 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.007 local terms energy: -147.782160 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -559.941525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.941525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.047907 (E_RNA) where: Base-Base interactions energy: -413.161 where: short stacking energy: -154.986 Base-Backbone interact. energy: -0.001 local terms energy: -146.885125 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -545.805561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.805561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.013459 (E_RNA) where: Base-Base interactions energy: -409.088 where: short stacking energy: -152.556 Base-Backbone interact. energy: -0.001 local terms energy: -137.281293 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -535.204838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.204838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.344944 (E_RNA) where: Base-Base interactions energy: -404.279 where: short stacking energy: -150.660 Base-Backbone interact. energy: -0.000 local terms energy: -131.161645 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -13.312 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -530.584518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.584518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.168345 (E_RNA) where: Base-Base interactions energy: -397.827 where: short stacking energy: -148.016 Base-Backbone interact. energy: -0.539 local terms energy: -132.802117 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -43.426 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -492.082121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.082121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.003452 (E_RNA) where: Base-Base interactions energy: -361.740 where: short stacking energy: -133.957 Base-Backbone interact. energy: 0.506 local terms energy: -131.769168 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -598.578332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.578332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.841989 (E_RNA) where: Base-Base interactions energy: -433.010 where: short stacking energy: -166.208 Base-Backbone interact. energy: 0.695 local terms energy: -166.526486 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -50.191 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: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -593.265216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.265216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.374269 (E_RNA) where: Base-Base interactions energy: -430.210 where: short stacking energy: -166.328 Base-Backbone interact. energy: -0.249 local terms energy: -162.915432 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -50.092 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: 207 Temperature: 1.000000 Total energy: -570.388023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.388023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.777507 (E_RNA) where: Base-Base interactions energy: -417.991 where: short stacking energy: -157.769 Base-Backbone interact. energy: -0.005 local terms energy: -152.782174 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -47.060 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: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -575.460621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.460621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.691874 (E_RNA) where: Base-Base interactions energy: -422.541 where: short stacking energy: -160.705 Base-Backbone interact. energy: -0.632 local terms energy: -152.518635 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -49.871 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: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -582.168848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.168848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.613180 (E_RNA) where: Base-Base interactions energy: -424.609 where: short stacking energy: -165.518 Base-Backbone interact. energy: -0.004 local terms energy: -158.000134 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -556.129951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.129951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.276943 (E_RNA) where: Base-Base interactions energy: -402.635 where: short stacking energy: -147.462 Base-Backbone interact. energy: -0.002 local terms energy: -153.640785 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -49.586 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: 207 Temperature: 1.200000 Total energy: -548.426900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.426900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.692788 (E_RNA) where: Base-Base interactions energy: -393.633 where: short stacking energy: -142.258 Base-Backbone interact. energy: -0.138 local terms energy: -154.921342 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -48.667 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: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -528.069821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.069821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.276608 (E_RNA) where: Base-Base interactions energy: -386.750 where: short stacking energy: -145.642 Base-Backbone interact. energy: -0.419 local terms energy: -141.107093 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -43.556 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -542.691155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.691155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.092650 (E_RNA) where: Base-Base interactions energy: -403.541 where: short stacking energy: -151.772 Base-Backbone interact. energy: -0.035 local terms energy: -139.516754 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -48.819 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: 207 Temperature: 1.350000 Total energy: -494.211484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.211484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.150574 (E_RNA) where: Base-Base interactions energy: -368.529 where: short stacking energy: -141.897 Base-Backbone interact. energy: 0.237 local terms energy: -127.475396 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -591.481596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.481596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.524044 (E_RNA) where: Base-Base interactions energy: -425.833 where: short stacking energy: -162.462 Base-Backbone interact. energy: -0.003 local terms energy: -165.688535 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -49.301 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: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -590.942726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.942726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.055928 (E_RNA) where: Base-Base interactions energy: -431.733 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.004 local terms energy: -159.318730 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -578.772164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.772164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.060592 (E_RNA) where: Base-Base interactions energy: -419.104 where: short stacking energy: -158.014 Base-Backbone interact. energy: -0.291 local terms energy: -159.666212 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -48.416 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: 208 Temperature: 1.050000 Total energy: -555.514249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.514249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.782204 (E_RNA) where: Base-Base interactions energy: -406.200 where: short stacking energy: -152.566 Base-Backbone interact. energy: -0.009 local terms energy: -149.573007 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -49.551 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: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -571.157446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.157446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.280745 (E_RNA) where: Base-Base interactions energy: -419.459 where: short stacking energy: -158.557 Base-Backbone interact. energy: -0.001 local terms energy: -151.820919 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -556.683900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.683900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.069604 (E_RNA) where: Base-Base interactions energy: -404.479 where: short stacking energy: -154.346 Base-Backbone interact. energy: -0.004 local terms energy: -152.698414 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -529.763329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.763329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.953216 (E_RNA) where: Base-Base interactions energy: -395.763 where: short stacking energy: -147.375 Base-Backbone interact. energy: -0.281 local terms energy: -133.909577 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -44.175 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -544.915184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.915184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.509847 (E_RNA) where: Base-Base interactions energy: -400.754 where: short stacking energy: -150.381 Base-Backbone interact. energy: -0.007 local terms energy: -145.363993 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -543.899783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.899783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.047844 (E_RNA) where: Base-Base interactions energy: -406.648 where: short stacking energy: -151.375 Base-Backbone interact. energy: -0.414 local terms energy: -136.986188 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -49.652 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: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -477.604575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.604575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.603161 (E_RNA) where: Base-Base interactions energy: -341.091 where: short stacking energy: -130.380 Base-Backbone interact. energy: -0.558 local terms energy: -140.312068 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -592.717469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.717469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.947366 (E_RNA) where: Base-Base interactions energy: -427.448 where: short stacking energy: -161.869 Base-Backbone interact. energy: -0.009 local terms energy: -165.490837 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -50.501 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: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -582.246746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.246746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.357498 (E_RNA) where: Base-Base interactions energy: -419.913 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.156 local terms energy: -162.287932 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -586.415977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.415977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.556617 (E_RNA) where: Base-Base interactions energy: -431.792 where: short stacking energy: -166.919 Base-Backbone interact. energy: -0.003 local terms energy: -154.762236 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -579.121758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.121758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.495927 (E_RNA) where: Base-Base interactions energy: -417.856 where: short stacking energy: -155.403 Base-Backbone interact. energy: -0.000 local terms energy: -161.639489 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -558.252803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.252803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.508811 (E_RNA) where: Base-Base interactions energy: -412.464 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.001 local terms energy: -146.043987 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -551.859022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.859022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.316252 (E_RNA) where: Base-Base interactions energy: -407.655 where: short stacking energy: -147.590 Base-Backbone interact. energy: -0.189 local terms energy: -144.471524 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -557.097046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.097046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.498162 (E_RNA) where: Base-Base interactions energy: -405.220 where: short stacking energy: -154.874 Base-Backbone interact. energy: -0.002 local terms energy: -152.276306 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -551.712552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.712552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.100354 (E_RNA) where: Base-Base interactions energy: -405.417 where: short stacking energy: -149.272 Base-Backbone interact. energy: -0.022 local terms energy: -146.660504 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -48.871 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: 209 Temperature: 1.300000 Total energy: -539.994417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.994417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.072964 (E_RNA) where: Base-Base interactions energy: -397.759 where: short stacking energy: -155.987 Base-Backbone interact. energy: 0.359 local terms energy: -149.371180 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.699 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -458.105705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.105705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.938149 (E_RNA) where: Base-Base interactions energy: -344.920 where: short stacking energy: -125.233 Base-Backbone interact. energy: -0.839 local terms energy: -115.179313 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -599.570019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.570019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.775789 (E_RNA) where: Base-Base interactions energy: -427.907 where: short stacking energy: -162.818 Base-Backbone interact. energy: -0.002 local terms energy: -171.866784 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -578.874446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.874446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.885777 (E_RNA) where: Base-Base interactions energy: -425.485 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.002 local terms energy: -153.398674 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -49.067 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: 210 Temperature: 1.000000 Total energy: -588.435663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.435663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.567237 (E_RNA) where: Base-Base interactions energy: -429.435 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.001 local terms energy: -159.130550 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -52.394 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: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -579.560999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.560999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.713337 (E_RNA) where: Base-Base interactions energy: -422.645 where: short stacking energy: -164.537 Base-Backbone interact. energy: -0.025 local terms energy: -157.043057 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -559.074938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.074938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.481105 (E_RNA) where: Base-Base interactions energy: -403.563 where: short stacking energy: -153.474 Base-Backbone interact. energy: -0.239 local terms energy: -155.679568 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -538.684736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.684736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.029439 (E_RNA) where: Base-Base interactions energy: -401.420 where: short stacking energy: -150.939 Base-Backbone interact. energy: -0.208 local terms energy: -137.401362 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -547.496895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.496895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.072275 (E_RNA) where: Base-Base interactions energy: -401.860 where: short stacking energy: -153.880 Base-Backbone interact. energy: -0.006 local terms energy: -146.206313 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -552.070739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.070739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.515806 (E_RNA) where: Base-Base interactions energy: -408.453 where: short stacking energy: -153.093 Base-Backbone interact. energy: -0.185 local terms energy: -143.877681 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -46.937 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: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -541.227969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.227969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.646502 (E_RNA) where: Base-Base interactions energy: -394.321 where: short stacking energy: -154.028 Base-Backbone interact. energy: -0.002 local terms energy: -147.323660 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -449.844467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.844467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.351188 (E_RNA) where: Base-Base interactions energy: -329.299 where: short stacking energy: -128.978 Base-Backbone interact. energy: 2.045 local terms energy: -127.096894 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -603.959401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.959401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.162640 (E_RNA) where: Base-Base interactions energy: -431.773 where: short stacking energy: -160.051 Base-Backbone interact. energy: 0.316 local terms energy: -172.705399 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -46.485 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: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -589.839827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.839827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.953443 (E_RNA) where: Base-Base interactions energy: -427.549 where: short stacking energy: -159.546 Base-Backbone interact. energy: -0.002 local terms energy: -162.402853 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -583.217404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.217404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.626958 (E_RNA) where: Base-Base interactions energy: -419.495 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.001 local terms energy: -164.130344 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -567.613337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.613337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.957623 (E_RNA) where: Base-Base interactions energy: -408.639 where: short stacking energy: -152.752 Base-Backbone interact. energy: -0.226 local terms energy: -159.092072 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -577.104088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.104088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.355770 (E_RNA) where: Base-Base interactions energy: -419.016 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.018 local terms energy: -158.321785 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -48.362 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: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -557.713501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.713501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.874556 (E_RNA) where: Base-Base interactions energy: -405.637 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.006 local terms energy: -152.231682 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -49.921 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: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -533.208776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.208776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.528784 (E_RNA) where: Base-Base interactions energy: -393.674 where: short stacking energy: -152.748 Base-Backbone interact. energy: -0.134 local terms energy: -139.720452 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -564.389727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.389727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.070273 (E_RNA) where: Base-Base interactions energy: -407.035 where: short stacking energy: -153.889 Base-Backbone interact. energy: -0.001 local terms energy: -158.034438 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -550.262653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.262653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.776856 (E_RNA) where: Base-Base interactions energy: -411.017 where: short stacking energy: -157.257 Base-Backbone interact. energy: -0.023 local terms energy: -142.770182 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -447.725029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.725029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.028380 (E_RNA) where: Base-Base interactions energy: -330.332 where: short stacking energy: -124.027 Base-Backbone interact. energy: 1.498 local terms energy: -122.195089 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -34.500 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: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -600.417043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.417043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.613790 (E_RNA) where: Base-Base interactions energy: -433.117 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.003 local terms energy: -167.494653 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -597.648723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.648723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.781806 (E_RNA) where: Base-Base interactions energy: -427.724 where: short stacking energy: -160.487 Base-Backbone interact. energy: -0.244 local terms energy: -169.814532 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -588.395407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.395407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.489428 (E_RNA) where: Base-Base interactions energy: -434.657 where: short stacking energy: -162.615 Base-Backbone interact. energy: -0.158 local terms energy: -153.675105 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -564.432622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.432622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.670308 (E_RNA) where: Base-Base interactions energy: -415.299 where: short stacking energy: -152.554 Base-Backbone interact. energy: -0.409 local terms energy: -148.962961 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -571.872788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.872788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.403776 (E_RNA) where: Base-Base interactions energy: -420.365 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.159 local terms energy: -152.176001 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -562.128613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.128613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.425927 (E_RNA) where: Base-Base interactions energy: -415.681 where: short stacking energy: -156.277 Base-Backbone interact. energy: -0.069 local terms energy: -146.675971 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -48.408 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: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -558.507521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.507521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.700570 (E_RNA) where: Base-Base interactions energy: -405.186 where: short stacking energy: -153.903 Base-Backbone interact. energy: -0.412 local terms energy: -153.101923 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -537.119642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.119642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.308083 (E_RNA) where: Base-Base interactions energy: -395.804 where: short stacking energy: -150.151 Base-Backbone interact. energy: -0.007 local terms energy: -141.496529 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -45.776 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: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -530.973822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.973822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.450469 (E_RNA) where: Base-Base interactions energy: -381.096 where: short stacking energy: -144.420 Base-Backbone interact. energy: -0.196 local terms energy: -150.158011 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -474.735589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.735589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.047127 (E_RNA) where: Base-Base interactions energy: -347.592 where: short stacking energy: -121.822 Base-Backbone interact. energy: 1.460 local terms energy: -130.915075 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -34.323 Dist. restrs. and SS energy: 2.312 (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: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -597.034206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.034206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.086018 (E_RNA) where: Base-Base interactions energy: -434.297 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.001 local terms energy: -162.788204 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -592.451791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.451791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.725914 (E_RNA) where: Base-Base interactions energy: -422.978 where: short stacking energy: -163.233 Base-Backbone interact. energy: -0.001 local terms energy: -169.747265 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -580.041715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.041715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.257193 (E_RNA) where: Base-Base interactions energy: -416.607 where: short stacking energy: -156.701 Base-Backbone interact. energy: -0.001 local terms energy: -163.649927 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -575.796847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.796847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.223796 (E_RNA) where: Base-Base interactions energy: -420.074 where: short stacking energy: -161.519 Base-Backbone interact. energy: -0.041 local terms energy: -156.108773 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -49.572 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: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -568.493328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.493328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.590227 (E_RNA) where: Base-Base interactions energy: -413.500 where: short stacking energy: -157.140 Base-Backbone interact. energy: -0.430 local terms energy: -154.660301 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -45.996 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: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -563.047341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.047341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.509586 (E_RNA) where: Base-Base interactions energy: -408.706 where: short stacking energy: -155.745 Base-Backbone interact. energy: -0.043 local terms energy: -154.760329 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -549.442477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.442477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.659963 (E_RNA) where: Base-Base interactions energy: -418.797 where: short stacking energy: -161.427 Base-Backbone interact. energy: -0.006 local terms energy: -130.857243 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -49.334 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: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -536.631391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.631391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.816734 (E_RNA) where: Base-Base interactions energy: -406.210 where: short stacking energy: -157.929 Base-Backbone interact. energy: -0.010 local terms energy: -130.596200 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -12.439 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -508.545817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.545817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.744073 (E_RNA) where: Base-Base interactions energy: -383.082 where: short stacking energy: -139.291 Base-Backbone interact. energy: 0.716 local terms energy: -126.614814 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -477.961008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.961008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.970533 (E_RNA) where: Base-Base interactions energy: -352.157 where: short stacking energy: -127.299 Base-Backbone interact. energy: -0.563 local terms energy: -128.250337 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 3.010 (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: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -601.990339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.990339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.464921 (E_RNA) where: Base-Base interactions energy: -429.085 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.042 local terms energy: -173.338055 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -51.158 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: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -593.163168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.163168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.287979 (E_RNA) where: Base-Base interactions energy: -426.963 where: short stacking energy: -161.950 Base-Backbone interact. energy: -0.001 local terms energy: -166.324139 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -50.481 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: 214 Temperature: 1.000000 Total energy: -587.555707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.555707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.956334 (E_RNA) where: Base-Base interactions energy: -426.028 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.001 local terms energy: -163.188667 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -579.259553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.259553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.372511 (E_RNA) where: Base-Base interactions energy: -424.965 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.241 local terms energy: -154.166895 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -562.158646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.158646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.326963 (E_RNA) where: Base-Base interactions energy: -409.538 where: short stacking energy: -153.009 Base-Backbone interact. energy: -0.281 local terms energy: -152.507429 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -570.829313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.829313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.914726 (E_RNA) where: Base-Base interactions energy: -413.592 where: short stacking energy: -152.442 Base-Backbone interact. energy: 0.197 local terms energy: -157.519856 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -539.982319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.982319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.795442 (E_RNA) where: Base-Base interactions energy: -400.332 where: short stacking energy: -154.458 Base-Backbone interact. energy: -0.002 local terms energy: -140.461778 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -541.070366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.070366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.620203 (E_RNA) where: Base-Base interactions energy: -393.326 where: short stacking energy: -145.233 Base-Backbone interact. energy: -0.002 local terms energy: -148.292474 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -526.769902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.769902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.568062 (E_RNA) where: Base-Base interactions energy: -385.713 where: short stacking energy: -143.771 Base-Backbone interact. energy: -0.020 local terms energy: -141.834926 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -479.310693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.310693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.406750 (E_RNA) where: Base-Base interactions energy: -351.758 where: short stacking energy: -129.708 Base-Backbone interact. energy: -1.802 local terms energy: -128.846678 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -602.192085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.192085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.348930 (E_RNA) where: Base-Base interactions energy: -441.387 where: short stacking energy: -171.553 Base-Backbone interact. energy: -0.001 local terms energy: -160.961778 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -586.402567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.402567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.599559 (E_RNA) where: Base-Base interactions energy: -425.217 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.001 local terms energy: -162.614307 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -583.412232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.412232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.577694 (E_RNA) where: Base-Base interactions energy: -423.304 where: short stacking energy: -157.991 Base-Backbone interact. energy: -0.000 local terms energy: -160.272862 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -574.435872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.435872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.576143 (E_RNA) where: Base-Base interactions energy: -416.084 where: short stacking energy: -153.778 Base-Backbone interact. energy: -0.003 local terms energy: -158.489301 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -551.864750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.864750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.354923 (E_RNA) where: Base-Base interactions energy: -411.402 where: short stacking energy: -151.387 Base-Backbone interact. energy: -0.228 local terms energy: -140.725184 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -43.678 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -563.201550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.201550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.326545 (E_RNA) where: Base-Base interactions energy: -397.928 where: short stacking energy: -143.962 Base-Backbone interact. energy: -0.239 local terms energy: -165.160083 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -548.951289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.951289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.187833 (E_RNA) where: Base-Base interactions energy: -405.961 where: short stacking energy: -145.606 Base-Backbone interact. energy: -0.002 local terms energy: -143.224708 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -46.595 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: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -548.670982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.670982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.156480 (E_RNA) where: Base-Base interactions energy: -394.828 where: short stacking energy: -149.673 Base-Backbone interact. energy: -0.001 local terms energy: -154.327973 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -531.116043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.116043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.291841 (E_RNA) where: Base-Base interactions energy: -378.951 where: short stacking energy: -142.548 Base-Backbone interact. energy: -0.045 local terms energy: -152.295914 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -47.886 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: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -476.510521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.510521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.968493 (E_RNA) where: Base-Base interactions energy: -351.578 where: short stacking energy: -125.762 Base-Backbone interact. energy: -0.915 local terms energy: -126.475232 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -603.178579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.178579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.384215 (E_RNA) where: Base-Base interactions energy: -430.472 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.126 local terms energy: -172.786420 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -591.405159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.405159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.676059 (E_RNA) where: Base-Base interactions energy: -429.266 where: short stacking energy: -159.248 Base-Backbone interact. energy: -0.001 local terms energy: -163.351620 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -579.224405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.224405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.588286 (E_RNA) where: Base-Base interactions energy: -423.572 where: short stacking energy: -161.276 Base-Backbone interact. energy: -0.588 local terms energy: -155.428339 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -581.377687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.377687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.559236 (E_RNA) where: Base-Base interactions energy: -424.051 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.001 local terms energy: -157.507470 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -563.970369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.970369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.312175 (E_RNA) where: Base-Base interactions energy: -422.575 where: short stacking energy: -161.377 Base-Backbone interact. energy: -0.001 local terms energy: -141.735657 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -558.486929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.486929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.678794 (E_RNA) where: Base-Base interactions energy: -409.589 where: short stacking energy: -156.170 Base-Backbone interact. energy: -0.281 local terms energy: -148.808564 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -544.620795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.620795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.060611 (E_RNA) where: Base-Base interactions energy: -409.272 where: short stacking energy: -153.741 Base-Backbone interact. energy: 1.286 local terms energy: -137.073869 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -527.775139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.775139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.261028 (E_RNA) where: Base-Base interactions energy: -405.898 where: short stacking energy: -154.694 Base-Backbone interact. energy: -0.003 local terms energy: -122.360033 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -539.675724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.675724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.106983 (E_RNA) where: Base-Base interactions energy: -404.967 where: short stacking energy: -153.613 Base-Backbone interact. energy: -0.049 local terms energy: -135.090986 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -472.788749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.788749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.473885 (E_RNA) where: Base-Base interactions energy: -339.974 where: short stacking energy: -127.978 Base-Backbone interact. energy: -0.251 local terms energy: -135.249277 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -597.104610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.104610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.272744 (E_RNA) where: Base-Base interactions energy: -437.680 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.002 local terms energy: -159.590702 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -48.883 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: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -587.065734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.065734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.139905 (E_RNA) where: Base-Base interactions energy: -430.232 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.002 local terms energy: -157.908493 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -586.958940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.958940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.155650 (E_RNA) where: Base-Base interactions energy: -429.194 where: short stacking energy: -162.707 Base-Backbone interact. energy: -0.013 local terms energy: -157.948807 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -50.824 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: 217 Temperature: 1.050000 Total energy: -579.506574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.506574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.557296 (E_RNA) where: Base-Base interactions energy: -426.237 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.041 local terms energy: -153.278720 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -49.745 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: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -563.504091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.504091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.843387 (E_RNA) where: Base-Base interactions energy: -408.348 where: short stacking energy: -150.816 Base-Backbone interact. energy: -0.124 local terms energy: -155.371968 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -47.040 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: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -549.218152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.218152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.607514 (E_RNA) where: Base-Base interactions energy: -397.182 where: short stacking energy: -147.379 Base-Backbone interact. energy: -0.129 local terms energy: -152.296510 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -51.275 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: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -544.476455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.476455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.592792 (E_RNA) where: Base-Base interactions energy: -397.300 where: short stacking energy: -148.267 Base-Backbone interact. energy: -0.013 local terms energy: -147.279531 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -554.732577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.732577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.857167 (E_RNA) where: Base-Base interactions energy: -407.135 where: short stacking energy: -155.323 Base-Backbone interact. energy: -0.011 local terms energy: -147.711356 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -47.278 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: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -537.980922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.980922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.521128 (E_RNA) where: Base-Base interactions energy: -402.356 where: short stacking energy: -153.839 Base-Backbone interact. energy: -0.004 local terms energy: -136.161525 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -44.690 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: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -472.484591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.484591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.508565 (E_RNA) where: Base-Base interactions energy: -349.265 where: short stacking energy: -127.528 Base-Backbone interact. energy: -0.252 local terms energy: -126.860912 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -589.858826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.858826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.174026 (E_RNA) where: Base-Base interactions energy: -434.378 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.003 local terms energy: -157.206865 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -598.395873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.395873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.732996 (E_RNA) where: Base-Base interactions energy: -434.261 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.000 local terms energy: -164.471890 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -50.208 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: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -577.747428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.747428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.234591 (E_RNA) where: Base-Base interactions energy: -432.589 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.002 local terms energy: -145.643510 where: bonds (distance) C4'-P energy: -10.012 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -50.707 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: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -580.191531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.191531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.388169 (E_RNA) where: Base-Base interactions energy: -422.678 where: short stacking energy: -157.453 Base-Backbone interact. energy: -0.122 local terms energy: -157.587313 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -50.829 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: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -570.651373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.651373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.946931 (E_RNA) where: Base-Base interactions energy: -416.306 where: short stacking energy: -155.773 Base-Backbone interact. energy: -0.001 local terms energy: -154.639995 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -50.192 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: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -549.416262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.416262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.868038 (E_RNA) where: Base-Base interactions energy: -408.450 where: short stacking energy: -152.017 Base-Backbone interact. energy: -0.009 local terms energy: -141.408695 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -545.234516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.234516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.633287 (E_RNA) where: Base-Base interactions energy: -406.125 where: short stacking energy: -149.958 Base-Backbone interact. energy: -0.240 local terms energy: -139.268756 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -545.096002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.096002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.432410 (E_RNA) where: Base-Base interactions energy: -403.771 where: short stacking energy: -153.440 Base-Backbone interact. energy: -0.001 local terms energy: -141.660030 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -533.238869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.238869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.407642 (E_RNA) where: Base-Base interactions energy: -395.501 where: short stacking energy: -150.431 Base-Backbone interact. energy: -0.003 local terms energy: -137.902985 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -46.736 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: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -472.600188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.600188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.838895 (E_RNA) where: Base-Base interactions energy: -361.594 where: short stacking energy: -127.420 Base-Backbone interact. energy: 4.515 local terms energy: -118.746581 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.987 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -584.229668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.229668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.410022 (E_RNA) where: Base-Base interactions energy: -427.395 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.003 local terms energy: -157.649701 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -578.059069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.059069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.213987 (E_RNA) where: Base-Base interactions energy: -426.880 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.004 local terms energy: -151.329935 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -46.843 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: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -585.307769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.307769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.441922 (E_RNA) where: Base-Base interactions energy: -426.471 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.001 local terms energy: -158.970308 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -51.521 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: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -575.198655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.198655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.413737 (E_RNA) where: Base-Base interactions energy: -419.318 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.004 local terms energy: -156.091733 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -572.896069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.896069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.146987 (E_RNA) where: Base-Base interactions energy: -418.719 where: short stacking energy: -160.594 Base-Backbone interact. energy: -0.000 local terms energy: -154.427864 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -50.643 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: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -550.099518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.099518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.369612 (E_RNA) where: Base-Base interactions energy: -403.067 where: short stacking energy: -151.508 Base-Backbone interact. energy: -0.004 local terms energy: -147.299149 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -44.938 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -544.437967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.437967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.731293 (E_RNA) where: Base-Base interactions energy: -401.005 where: short stacking energy: -151.542 Base-Backbone interact. energy: -0.042 local terms energy: -143.684503 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -543.021099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.021099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.419285 (E_RNA) where: Base-Base interactions energy: -394.079 where: short stacking energy: -153.521 Base-Backbone interact. energy: -0.015 local terms energy: -149.325169 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -48.038 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: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -551.152234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.152234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.931045 (E_RNA) where: Base-Base interactions energy: -406.658 where: short stacking energy: -155.321 Base-Backbone interact. energy: -0.004 local terms energy: -145.269056 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -459.773660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.773660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.341473 (E_RNA) where: Base-Base interactions energy: -335.572 where: short stacking energy: -125.328 Base-Backbone interact. energy: 7.048 local terms energy: -133.817205 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -31.359 Dist. restrs. and SS energy: 2.568 (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: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -591.188756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.188756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.234365 (E_RNA) where: Base-Base interactions energy: -424.365 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.008 local terms energy: -166.861195 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -48.038 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: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -580.354841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.354841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.541850 (E_RNA) where: Base-Base interactions energy: -423.199 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.004 local terms energy: -157.338809 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -50.088 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: 220 Temperature: 1.000000 Total energy: -587.156769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.156769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.335166 (E_RNA) where: Base-Base interactions energy: -421.387 where: short stacking energy: -153.785 Base-Backbone interact. energy: -0.001 local terms energy: -165.947789 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -48.957 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: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -574.818658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.818658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.955997 (E_RNA) where: Base-Base interactions energy: -423.201 where: short stacking energy: -161.891 Base-Backbone interact. energy: -0.001 local terms energy: -151.754148 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -50.886 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: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -565.267593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.267593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.700321 (E_RNA) where: Base-Base interactions energy: -420.603 where: short stacking energy: -162.008 Base-Backbone interact. energy: -0.031 local terms energy: -145.065595 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -558.815508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.815508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.277514 (E_RNA) where: Base-Base interactions energy: -405.689 where: short stacking energy: -146.690 Base-Backbone interact. energy: -0.018 local terms energy: -153.570664 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -559.148369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.148369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.437514 (E_RNA) where: Base-Base interactions energy: -410.052 where: short stacking energy: -154.593 Base-Backbone interact. energy: -0.001 local terms energy: -149.384211 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -49.951 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: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -549.224628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.224628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.435136 (E_RNA) where: Base-Base interactions energy: -403.811 where: short stacking energy: -146.448 Base-Backbone interact. energy: -0.004 local terms energy: -145.619805 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -47.839 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: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -544.522126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.522126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.956010 (E_RNA) where: Base-Base interactions energy: -395.163 where: short stacking energy: -147.671 Base-Backbone interact. energy: 0.825 local terms energy: -150.618019 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -50.378 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: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -444.966757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.966757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.803708 (E_RNA) where: Base-Base interactions energy: -328.278 where: short stacking energy: -131.831 Base-Backbone interact. energy: 0.522 local terms energy: -121.320490 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -598.401704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.401704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.535441 (E_RNA) where: Base-Base interactions energy: -430.667 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.003 local terms energy: -167.865350 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -50.557 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: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -590.559507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.559507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.972238 (E_RNA) where: Base-Base interactions energy: -422.054 where: short stacking energy: -160.124 Base-Backbone interact. energy: -0.044 local terms energy: -168.874421 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -578.856864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.856864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.312634 (E_RNA) where: Base-Base interactions energy: -418.397 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.212 local terms energy: -160.703772 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -50.152 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: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -568.510631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.510631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.748007 (E_RNA) where: Base-Base interactions energy: -416.134 where: short stacking energy: -154.526 Base-Backbone interact. energy: -0.158 local terms energy: -152.455887 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -47.062 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: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -563.297991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.297991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.447563 (E_RNA) where: Base-Base interactions energy: -405.429 where: short stacking energy: -153.367 Base-Backbone interact. energy: -0.001 local terms energy: -158.017308 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -47.030 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: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -558.863361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.863361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.394036 (E_RNA) where: Base-Base interactions energy: -403.042 where: short stacking energy: -149.978 Base-Backbone interact. energy: -0.010 local terms energy: -156.342537 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -45.330 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: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -563.090602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.090602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.292656 (E_RNA) where: Base-Base interactions energy: -412.806 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.077 local terms energy: -150.410176 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -49.608 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: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -552.367500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.367500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.154088 (E_RNA) where: Base-Base interactions energy: -400.889 where: short stacking energy: -153.801 Base-Backbone interact. energy: -0.004 local terms energy: -152.261108 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -545.807499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.807499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.063905 (E_RNA) where: Base-Base interactions energy: -398.361 where: short stacking energy: -152.145 Base-Backbone interact. energy: 0.591 local terms energy: -148.294372 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -48.005 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: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -473.590411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.590411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.487268 (E_RNA) where: Base-Base interactions energy: -347.769 where: short stacking energy: -124.510 Base-Backbone interact. energy: 0.954 local terms energy: -128.671441 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -33.796 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -595.170007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.170007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.449087 (E_RNA) where: Base-Base interactions energy: -432.893 where: short stacking energy: -165.351 Base-Backbone interact. energy: -0.002 local terms energy: -162.989320 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -585.236763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.236763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.496664 (E_RNA) where: Base-Base interactions energy: -428.294 where: short stacking energy: -160.398 Base-Backbone interact. energy: -0.012 local terms energy: -157.190709 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -50.338 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: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -580.761239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.761239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.324429 (E_RNA) where: Base-Base interactions energy: -419.997 where: short stacking energy: -160.277 Base-Backbone interact. energy: -0.001 local terms energy: -161.326871 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -48.957 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: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -580.246069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.246069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.520694 (E_RNA) where: Base-Base interactions energy: -414.194 where: short stacking energy: -154.110 Base-Backbone interact. energy: -0.001 local terms energy: -166.325594 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -47.511 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: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -578.824814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.824814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.229513 (E_RNA) where: Base-Base interactions energy: -428.209 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.001 local terms energy: -151.019665 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -51.466 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: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -559.629656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.629656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.831555 (E_RNA) where: Base-Base interactions energy: -416.064 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.007 local terms energy: -143.760475 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -560.671889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.671889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.876467 (E_RNA) where: Base-Base interactions energy: -422.045 where: short stacking energy: -159.338 Base-Backbone interact. energy: -0.003 local terms energy: -138.828448 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -53.113 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -552.037558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.037558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.063922 (E_RNA) where: Base-Base interactions energy: -414.907 where: short stacking energy: -152.532 Base-Backbone interact. energy: -0.004 local terms energy: -137.153060 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -540.865582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.865582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.143363 (E_RNA) where: Base-Base interactions energy: -397.467 where: short stacking energy: -150.756 Base-Backbone interact. energy: -0.003 local terms energy: -143.672645 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -49.565 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: 222 Temperature: 1.350000 Total energy: -471.097812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.097812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.947854 (E_RNA) where: Base-Base interactions energy: -347.996 where: short stacking energy: -125.779 Base-Backbone interact. energy: 3.370 local terms energy: -127.710483 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -591.545589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.545589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.911963 (E_RNA) where: Base-Base interactions energy: -430.811 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.002 local terms energy: -161.246321 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -588.848936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.848936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.041819 (E_RNA) where: Base-Base interactions energy: -429.354 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.002 local terms energy: -159.685925 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -573.124272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.124272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.256284 (E_RNA) where: Base-Base interactions energy: -419.482 where: short stacking energy: -157.941 Base-Backbone interact. energy: -0.001 local terms energy: -154.127850 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -579.754949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.754949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.987307 (E_RNA) where: Base-Base interactions energy: -424.022 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.000 local terms energy: -155.964460 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -49.837 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: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -576.504671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.504671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.699093 (E_RNA) where: Base-Base interactions energy: -432.103 where: short stacking energy: -167.792 Base-Backbone interact. energy: -0.000 local terms energy: -144.596064 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -49.455 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: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -560.646311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.646311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.798582 (E_RNA) where: Base-Base interactions energy: -411.024 where: short stacking energy: -148.710 Base-Backbone interact. energy: -0.002 local terms energy: -149.772179 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -551.392211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.392211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.630632 (E_RNA) where: Base-Base interactions energy: -406.448 where: short stacking energy: -153.761 Base-Backbone interact. energy: -0.041 local terms energy: -145.141401 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -48.786 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: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -553.494693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.494693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.104632 (E_RNA) where: Base-Base interactions energy: -395.324 where: short stacking energy: -153.474 Base-Backbone interact. energy: -0.001 local terms energy: -158.780071 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -48.310 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: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -537.916735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.916735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.213133 (E_RNA) where: Base-Base interactions energy: -407.171 where: short stacking energy: -157.425 Base-Backbone interact. energy: -0.006 local terms energy: -131.035747 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -49.028 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: 223 Temperature: 1.350000 Total energy: -460.901039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.901039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.216050 (E_RNA) where: Base-Base interactions energy: -347.736 where: short stacking energy: -128.701 Base-Backbone interact. energy: -0.541 local terms energy: -117.939075 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -35.409 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -596.994600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.994600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.058070 (E_RNA) where: Base-Base interactions energy: -439.034 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.002 local terms energy: -158.022698 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -590.522875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.522875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.581852 (E_RNA) where: Base-Base interactions energy: -435.547 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.070 local terms energy: -154.965339 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -49.507 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: 224 Temperature: 1.000000 Total energy: -589.644249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.644249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.775381 (E_RNA) where: Base-Base interactions energy: -439.688 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.000 local terms energy: -150.086741 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -48.834 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: 224 Temperature: 1.050000 Total energy: -574.579048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.579048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.792812 (E_RNA) where: Base-Base interactions energy: -419.338 where: short stacking energy: -155.622 Base-Backbone interact. energy: -0.002 local terms energy: -155.453235 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -569.186850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.186850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.445201 (E_RNA) where: Base-Base interactions energy: -405.734 where: short stacking energy: -150.695 Base-Backbone interact. energy: -0.002 local terms energy: -163.708941 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -49.694 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: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -555.272283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.272283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.470521 (E_RNA) where: Base-Base interactions energy: -408.737 where: short stacking energy: -152.877 Base-Backbone interact. energy: -0.004 local terms energy: -146.729125 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -48.433 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: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -555.975951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.975951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.190866 (E_RNA) where: Base-Base interactions energy: -407.411 where: short stacking energy: -149.902 Base-Backbone interact. energy: -0.002 local terms energy: -148.778161 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -542.744334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.744334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.928207 (E_RNA) where: Base-Base interactions energy: -401.841 where: short stacking energy: -146.048 Base-Backbone interact. energy: -0.019 local terms energy: -141.067802 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -525.418573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.418573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.740050 (E_RNA) where: Base-Base interactions energy: -392.050 where: short stacking energy: -144.506 Base-Backbone interact. energy: -0.003 local terms energy: -134.613186 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -457.122725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.122725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.290293 (E_RNA) where: Base-Base interactions energy: -351.950 where: short stacking energy: -137.047 Base-Backbone interact. energy: -0.229 local terms energy: -113.111848 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 8.168 (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: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -595.325689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.325689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.538581 (E_RNA) where: Base-Base interactions energy: -426.958 where: short stacking energy: -163.456 Base-Backbone interact. energy: -0.001 local terms energy: -168.579197 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -51.343 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: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -591.165644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.165644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.330753 (E_RNA) where: Base-Base interactions energy: -434.362 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.042 local terms energy: -157.520694 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -52.447 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -589.081724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.081724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.265923 (E_RNA) where: Base-Base interactions energy: -429.599 where: short stacking energy: -167.290 Base-Backbone interact. energy: -0.004 local terms energy: -159.662957 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -575.764651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.764651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.053847 (E_RNA) where: Base-Base interactions energy: -417.761 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.002 local terms energy: -159.986080 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -580.420579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.420579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.951219 (E_RNA) where: Base-Base interactions energy: -419.496 where: short stacking energy: -161.569 Base-Backbone interact. energy: -0.002 local terms energy: -161.453191 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -51.771 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: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -557.907722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.907722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.027601 (E_RNA) where: Base-Base interactions energy: -408.489 where: short stacking energy: -152.992 Base-Backbone interact. energy: -0.001 local terms energy: -149.538166 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -46.233 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: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -544.705610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.705610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.204671 (E_RNA) where: Base-Base interactions energy: -409.838 where: short stacking energy: -152.984 Base-Backbone interact. energy: -0.011 local terms energy: -135.356072 where: bonds (distance) C4'-P energy: -11.692 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -46.070 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: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -517.660156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.660156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.950800 (E_RNA) where: Base-Base interactions energy: -387.915 where: short stacking energy: -143.877 Base-Backbone interact. energy: -0.218 local terms energy: -129.818139 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -47.090 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: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -551.492794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.492794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.734268 (E_RNA) where: Base-Base interactions energy: -400.324 where: short stacking energy: -151.418 Base-Backbone interact. energy: -0.002 local terms energy: -151.408140 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -47.198 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: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -465.621125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.621125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.121089 (E_RNA) where: Base-Base interactions energy: -347.845 where: short stacking energy: -123.530 Base-Backbone interact. energy: 0.042 local terms energy: -119.317823 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -603.721576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.721576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.990260 (E_RNA) where: Base-Base interactions energy: -434.349 where: short stacking energy: -160.939 Base-Backbone interact. energy: -0.001 local terms energy: -169.639488 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -52.000 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: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -584.927944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.927944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.972914 (E_RNA) where: Base-Base interactions energy: -434.737 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.002 local terms energy: -150.532262 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -586.853759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.853759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.992813 (E_RNA) where: Base-Base interactions energy: -425.013 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.005 local terms energy: -161.974951 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -49.972 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: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -570.586644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.586644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.704461 (E_RNA) where: Base-Base interactions energy: -416.115 where: short stacking energy: -157.030 Base-Backbone interact. energy: -0.003 local terms energy: -154.586829 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -567.135981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.135981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.352721 (E_RNA) where: Base-Base interactions energy: -409.990 where: short stacking energy: -155.914 Base-Backbone interact. energy: -0.001 local terms energy: -157.362568 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -48.983 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: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -562.160208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.160208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.666592 (E_RNA) where: Base-Base interactions energy: -406.368 where: short stacking energy: -154.104 Base-Backbone interact. energy: -0.002 local terms energy: -157.050887 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -543.799098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.799098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.279564 (E_RNA) where: Base-Base interactions energy: -397.577 where: short stacking energy: -150.781 Base-Backbone interact. energy: -0.216 local terms energy: -146.486535 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -45.985 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: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -502.805887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.805887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.829531 (E_RNA) where: Base-Base interactions energy: -376.792 where: short stacking energy: -130.761 Base-Backbone interact. energy: 0.800 local terms energy: -131.478221 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -534.944885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.944885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.816487 (E_RNA) where: Base-Base interactions energy: -390.120 where: short stacking energy: -149.757 Base-Backbone interact. energy: -0.041 local terms energy: -145.655306 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -463.251718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.251718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.943690 (E_RNA) where: Base-Base interactions energy: -340.505 where: short stacking energy: -124.541 Base-Backbone interact. energy: 0.425 local terms energy: -124.864382 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -598.271673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.271673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.483034 (E_RNA) where: Base-Base interactions energy: -438.751 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.001 local terms energy: -159.731026 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -590.592327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.592327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.733185 (E_RNA) where: Base-Base interactions energy: -428.646 where: short stacking energy: -162.152 Base-Backbone interact. energy: -0.002 local terms energy: -162.085962 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -52.152 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: 227 Temperature: 1.000000 Total energy: -591.822827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.822827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.841422 (E_RNA) where: Base-Base interactions energy: -424.763 where: short stacking energy: -161.888 Base-Backbone interact. energy: -0.004 local terms energy: -167.075157 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -49.600 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: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -571.120261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.120261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.297896 (E_RNA) where: Base-Base interactions energy: -409.953 where: short stacking energy: -155.767 Base-Backbone interact. energy: -0.002 local terms energy: -161.342872 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -558.077321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.077321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.270529 (E_RNA) where: Base-Base interactions energy: -410.612 where: short stacking energy: -155.701 Base-Backbone interact. energy: -0.007 local terms energy: -147.651970 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -46.824 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: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -559.605924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.605924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.965115 (E_RNA) where: Base-Base interactions energy: -411.971 where: short stacking energy: -153.010 Base-Backbone interact. energy: -0.052 local terms energy: -147.941789 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -551.337486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.337486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.584890 (E_RNA) where: Base-Base interactions energy: -413.948 where: short stacking energy: -158.868 Base-Backbone interact. energy: -0.002 local terms energy: -137.634729 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -48.359 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: 227 Temperature: 1.250000 Total energy: -543.163321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.163321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.232724 (E_RNA) where: Base-Base interactions energy: -402.566 where: short stacking energy: -156.111 Base-Backbone interact. energy: -0.001 local terms energy: -140.666603 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -49.454 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: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -530.307384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.307384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.748187 (E_RNA) where: Base-Base interactions energy: -392.247 where: short stacking energy: -150.841 Base-Backbone interact. energy: -0.008 local terms energy: -141.577994 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -438.740851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.740851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.623762 (E_RNA) where: Base-Base interactions energy: -344.305 where: short stacking energy: -126.889 Base-Backbone interact. energy: 0.579 local terms energy: -100.897576 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -595.262077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.262077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.445630 (E_RNA) where: Base-Base interactions energy: -430.946 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.007 local terms energy: -164.493006 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -588.082878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.082878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.421888 (E_RNA) where: Base-Base interactions energy: -426.347 where: short stacking energy: -166.159 Base-Backbone interact. energy: -0.003 local terms energy: -163.539489 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -581.526986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.526986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.997652 (E_RNA) where: Base-Base interactions energy: -430.298 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.002 local terms energy: -151.697075 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -48.495 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: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -569.582079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.582079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.863681 (E_RNA) where: Base-Base interactions energy: -420.853 where: short stacking energy: -160.023 Base-Backbone interact. energy: -0.473 local terms energy: -148.537909 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -49.108 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: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -572.971327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.971327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.073941 (E_RNA) where: Base-Base interactions energy: -429.203 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.042 local terms energy: -143.828832 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -556.436996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.436996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.821179 (E_RNA) where: Base-Base interactions energy: -414.078 where: short stacking energy: -156.033 Base-Backbone interact. energy: -0.006 local terms energy: -142.737123 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -549.953772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.953772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.315256 (E_RNA) where: Base-Base interactions energy: -403.539 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.003 local terms energy: -146.774121 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -48.801 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: 228 Temperature: 1.250000 Total energy: -531.497934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.497934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.114023 (E_RNA) where: Base-Base interactions energy: -386.134 where: short stacking energy: -138.829 Base-Backbone interact. energy: -0.000 local terms energy: -146.838535 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -526.702044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.702044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.924213 (E_RNA) where: Base-Base interactions energy: -400.561 where: short stacking energy: -148.840 Base-Backbone interact. energy: -0.004 local terms energy: -128.089945 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -470.666089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.666089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.959382 (E_RNA) where: Base-Base interactions energy: -359.691 where: short stacking energy: -130.006 Base-Backbone interact. energy: -0.107 local terms energy: -113.161692 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -35.576 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -590.628132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.628132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.064968 (E_RNA) where: Base-Base interactions energy: -434.032 where: short stacking energy: -169.858 Base-Backbone interact. energy: -0.002 local terms energy: -157.030573 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -589.623560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.623560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.819263 (E_RNA) where: Base-Base interactions energy: -431.824 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.006 local terms energy: -157.988656 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -589.074948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.074948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.317557 (E_RNA) where: Base-Base interactions energy: -430.427 where: short stacking energy: -167.481 Base-Backbone interact. energy: -0.047 local terms energy: -158.843738 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -48.099 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: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -571.469871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.469871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.626305 (E_RNA) where: Base-Base interactions energy: -414.602 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.360 local terms energy: -156.663561 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -49.703 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: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -570.803228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.803228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.069287 (E_RNA) where: Base-Base interactions energy: -414.895 where: short stacking energy: -160.922 Base-Backbone interact. energy: -0.000 local terms energy: -156.174053 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -47.511 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: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -558.410790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.410790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.957076 (E_RNA) where: Base-Base interactions energy: -412.737 where: short stacking energy: -155.826 Base-Backbone interact. energy: -0.045 local terms energy: -146.175511 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -48.507 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: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -553.587876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.587876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.040955 (E_RNA) where: Base-Base interactions energy: -409.658 where: short stacking energy: -158.711 Base-Backbone interact. energy: -0.003 local terms energy: -144.380107 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -540.543808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.543808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.902638 (E_RNA) where: Base-Base interactions energy: -398.551 where: short stacking energy: -144.509 Base-Backbone interact. energy: -0.007 local terms energy: -143.117800 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -519.160287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.160287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.248917 (E_RNA) where: Base-Base interactions energy: -390.974 where: short stacking energy: -147.759 Base-Backbone interact. energy: -0.012 local terms energy: -128.262849 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -11.009 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -45.525 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: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -462.919720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.919720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.650717 (E_RNA) where: Base-Base interactions energy: -337.071 where: short stacking energy: -118.969 Base-Backbone interact. energy: -0.585 local terms energy: -125.993821 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -600.893843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.893843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.962279 (E_RNA) where: Base-Base interactions energy: -434.115 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.003 local terms energy: -166.844884 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -596.070678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.070678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.133425 (E_RNA) where: Base-Base interactions energy: -433.156 where: short stacking energy: -161.740 Base-Backbone interact. energy: -0.002 local terms energy: -162.975425 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -577.099424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.099424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.359983 (E_RNA) where: Base-Base interactions energy: -420.043 where: short stacking energy: -158.408 Base-Backbone interact. energy: -0.223 local terms energy: -157.094455 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -48.209 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: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -564.902455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.902455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.349138 (E_RNA) where: Base-Base interactions energy: -413.128 where: short stacking energy: -160.304 Base-Backbone interact. energy: -0.002 local terms energy: -152.220094 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -44.209 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -564.522605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.522605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.572283 (E_RNA) where: Base-Base interactions energy: -419.495 where: short stacking energy: -158.581 Base-Backbone interact. energy: -0.001 local terms energy: -145.075871 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -549.419740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.419740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.040528 (E_RNA) where: Base-Base interactions energy: -403.171 where: short stacking energy: -155.978 Base-Backbone interact. energy: -0.630 local terms energy: -146.239381 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -48.261 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: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -572.120987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.120987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.276542 (E_RNA) where: Base-Base interactions energy: -427.141 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.009 local terms energy: -145.126472 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -52.442 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: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -544.905057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.905057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.445442 (E_RNA) where: Base-Base interactions energy: -398.109 where: short stacking energy: -150.083 Base-Backbone interact. energy: -0.419 local terms energy: -147.062332 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -548.975448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.975448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.964443 (E_RNA) where: Base-Base interactions energy: -401.662 where: short stacking energy: -151.193 Base-Backbone interact. energy: -0.157 local terms energy: -148.145561 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -462.235156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.235156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.946728 (E_RNA) where: Base-Base interactions energy: -353.094 where: short stacking energy: -130.678 Base-Backbone interact. energy: 0.612 local terms energy: -110.465417 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -593.570921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.570921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.890037 (E_RNA) where: Base-Base interactions energy: -437.592 where: short stacking energy: -167.584 Base-Backbone interact. energy: -0.006 local terms energy: -156.291975 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -580.605412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.605412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.879495 (E_RNA) where: Base-Base interactions energy: -425.975 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.001 local terms energy: -154.903735 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -572.228424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.228424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.382802 (E_RNA) where: Base-Base interactions energy: -420.362 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.001 local terms energy: -152.019898 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -585.415529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.415529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.489374 (E_RNA) where: Base-Base interactions energy: -425.800 where: short stacking energy: -165.682 Base-Backbone interact. energy: 0.716 local terms energy: -160.405087 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -562.378020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.378020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.806728 (E_RNA) where: Base-Base interactions energy: -408.328 where: short stacking energy: -153.222 Base-Backbone interact. energy: -0.002 local terms energy: -157.805228 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.328 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -564.331122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.331122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.656177 (E_RNA) where: Base-Base interactions energy: -410.905 where: short stacking energy: -150.107 Base-Backbone interact. energy: -0.000 local terms energy: -155.051039 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -542.884235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.884235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.240969 (E_RNA) where: Base-Base interactions energy: -398.555 where: short stacking energy: -155.391 Base-Backbone interact. energy: -0.010 local terms energy: -144.676041 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -42.914 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: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -544.296389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.296389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.639795 (E_RNA) where: Base-Base interactions energy: -398.626 where: short stacking energy: -155.572 Base-Backbone interact. energy: -0.005 local terms energy: -146.209552 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -545.940826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.940826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.338582 (E_RNA) where: Base-Base interactions energy: -412.407 where: short stacking energy: -152.701 Base-Backbone interact. energy: -0.004 local terms energy: -133.928081 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -48.889 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: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -470.410153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.410153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.889524 (E_RNA) where: Base-Base interactions energy: -349.385 where: short stacking energy: -131.925 Base-Backbone interact. energy: -0.392 local terms energy: -127.112781 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 6.479 (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: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -599.543284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.543284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.843178 (E_RNA) where: Base-Base interactions energy: -437.120 where: short stacking energy: -165.616 Base-Backbone interact. energy: -0.000 local terms energy: -162.723076 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -588.185144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.185144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.614430 (E_RNA) where: Base-Base interactions energy: -428.563 where: short stacking energy: -163.017 Base-Backbone interact. energy: -0.001 local terms energy: -160.050632 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -49.839 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: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -586.881473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.881473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.096041 (E_RNA) where: Base-Base interactions energy: -418.497 where: short stacking energy: -163.220 Base-Backbone interact. energy: -0.044 local terms energy: -168.554596 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -565.515657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.515657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.810378 (E_RNA) where: Base-Base interactions energy: -413.602 where: short stacking energy: -156.316 Base-Backbone interact. energy: -0.003 local terms energy: -152.205778 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -574.505059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.505059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.888135 (E_RNA) where: Base-Base interactions energy: -426.707 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.002 local terms energy: -148.386294 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -550.989342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.989342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.398473 (E_RNA) where: Base-Base interactions energy: -404.995 where: short stacking energy: -151.884 Base-Backbone interact. energy: -0.020 local terms energy: -146.382737 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -561.184990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.184990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.405490 (E_RNA) where: Base-Base interactions energy: -410.515 where: short stacking energy: -157.286 Base-Backbone interact. energy: -0.002 local terms energy: -150.888495 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -529.548544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.548544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.779655 (E_RNA) where: Base-Base interactions energy: -401.650 where: short stacking energy: -151.056 Base-Backbone interact. energy: -0.182 local terms energy: -127.948072 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -47.175 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: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -543.128842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.128842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.959303 (E_RNA) where: Base-Base interactions energy: -391.972 where: short stacking energy: -155.491 Base-Backbone interact. energy: -0.284 local terms energy: -151.702904 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -471.712775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.712775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.738115 (E_RNA) where: Base-Base interactions energy: -342.022 where: short stacking energy: -123.665 Base-Backbone interact. energy: 0.642 local terms energy: -133.358641 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -603.000653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.000653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.148626 (E_RNA) where: Base-Base interactions energy: -435.464 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.001 local terms energy: -167.683581 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -51.005 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: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -594.319718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.319718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.536247 (E_RNA) where: Base-Base interactions energy: -427.406 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.042 local terms energy: -167.088218 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -51.377 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: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -581.368090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.368090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.405193 (E_RNA) where: Base-Base interactions energy: -423.290 where: short stacking energy: -161.780 Base-Backbone interact. energy: -0.001 local terms energy: -158.114076 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -49.695 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: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -576.468664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.468664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.748791 (E_RNA) where: Base-Base interactions energy: -421.414 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.017 local terms energy: -155.318444 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -573.811315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.811315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.906512 (E_RNA) where: Base-Base interactions energy: -419.500 where: short stacking energy: -159.271 Base-Backbone interact. energy: -0.281 local terms energy: -154.125460 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -49.165 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: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -576.633140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.633140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.933921 (E_RNA) where: Base-Base interactions energy: -418.043 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.004 local terms energy: -160.459902 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -558.389237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.389237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.783159 (E_RNA) where: Base-Base interactions energy: -413.078 where: short stacking energy: -157.333 Base-Backbone interact. energy: -0.001 local terms energy: -145.704100 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -549.374747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.374747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.987593 (E_RNA) where: Base-Base interactions energy: -413.372 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.282 local terms energy: -136.731621 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -536.827408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.827408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.492827 (E_RNA) where: Base-Base interactions energy: -399.095 where: short stacking energy: -153.189 Base-Backbone interact. energy: -0.533 local terms energy: -137.864310 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -10.411 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -49.435 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: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -477.988905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.988905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.026632 (E_RNA) where: Base-Base interactions energy: -364.624 where: short stacking energy: -132.044 Base-Backbone interact. energy: 0.156 local terms energy: -114.559172 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -608.465136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.465136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.689677 (E_RNA) where: Base-Base interactions energy: -434.968 where: short stacking energy: -165.614 Base-Backbone interact. energy: -0.000 local terms energy: -173.721299 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -588.433174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.433174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.697792 (E_RNA) where: Base-Base interactions energy: -423.634 where: short stacking energy: -161.133 Base-Backbone interact. energy: -0.001 local terms energy: -165.063297 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -50.507 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: 234 Temperature: 1.000000 Total energy: -587.827161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.827161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.100406 (E_RNA) where: Base-Base interactions energy: -432.739 where: short stacking energy: -160.970 Base-Backbone interact. energy: -0.001 local terms energy: -155.617710 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -574.384192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.384192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.743745 (E_RNA) where: Base-Base interactions energy: -413.902 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.160 local terms energy: -160.681396 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -572.628435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.628435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.000502 (E_RNA) where: Base-Base interactions energy: -422.101 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.041 local terms energy: -150.858754 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -48.041 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: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -566.502133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.502133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.114257 (E_RNA) where: Base-Base interactions energy: -421.763 where: short stacking energy: -158.746 Base-Backbone interact. energy: 0.083 local terms energy: -145.434611 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -566.714088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.714088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.435382 (E_RNA) where: Base-Base interactions energy: -409.148 where: short stacking energy: -153.094 Base-Backbone interact. energy: -0.124 local terms energy: -158.163642 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -553.879130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.879130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.568678 (E_RNA) where: Base-Base interactions energy: -411.512 where: short stacking energy: -160.728 Base-Backbone interact. energy: -0.007 local terms energy: -143.147790 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -539.924114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.924114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.556559 (E_RNA) where: Base-Base interactions energy: -389.689 where: short stacking energy: -149.856 Base-Backbone interact. energy: -0.218 local terms energy: -150.649975 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -48.649 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: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -480.857402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.857402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.320360 (E_RNA) where: Base-Base interactions energy: -359.146 where: short stacking energy: -135.224 Base-Backbone interact. energy: 1.887 local terms energy: -126.061550 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -601.749095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.749095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.224893 (E_RNA) where: Base-Base interactions energy: -431.856 where: short stacking energy: -168.516 Base-Backbone interact. energy: -0.000 local terms energy: -170.368813 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -49.976 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: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -594.991083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.991083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.058743 (E_RNA) where: Base-Base interactions energy: -432.317 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.124 local terms energy: -162.618196 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -50.410 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: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -580.668831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.668831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.712829 (E_RNA) where: Base-Base interactions energy: -419.930 where: short stacking energy: -156.237 Base-Backbone interact. energy: -0.009 local terms energy: -160.773434 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -566.895299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.895299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.699878 (E_RNA) where: Base-Base interactions energy: -412.983 where: short stacking energy: -156.542 Base-Backbone interact. energy: -0.004 local terms energy: -154.712529 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -576.786351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.786351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.025786 (E_RNA) where: Base-Base interactions energy: -421.850 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.001 local terms energy: -155.174917 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -50.059 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: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -576.285324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.285324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.802451 (E_RNA) where: Base-Base interactions energy: -426.931 where: short stacking energy: -161.880 Base-Backbone interact. energy: -0.000 local terms energy: -149.871014 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -49.229 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: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -562.980474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.980474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.192713 (E_RNA) where: Base-Base interactions energy: -408.716 where: short stacking energy: -154.148 Base-Backbone interact. energy: -0.003 local terms energy: -154.473784 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -50.151 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: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -554.834057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.834057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.965354 (E_RNA) where: Base-Base interactions energy: -414.922 where: short stacking energy: -158.251 Base-Backbone interact. energy: -0.002 local terms energy: -140.042034 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -541.964071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.964071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.095172 (E_RNA) where: Base-Base interactions energy: -408.655 where: short stacking energy: -157.112 Base-Backbone interact. energy: -0.004 local terms energy: -133.436805 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -476.961197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.961197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.909341 (E_RNA) where: Base-Base interactions energy: -357.459 where: short stacking energy: -135.545 Base-Backbone interact. energy: -0.632 local terms energy: -122.818380 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -595.914398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.914398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.038958 (E_RNA) where: Base-Base interactions energy: -426.146 where: short stacking energy: -156.584 Base-Backbone interact. energy: -0.000 local terms energy: -169.893110 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -593.036823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.036823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.287696 (E_RNA) where: Base-Base interactions energy: -432.085 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.001 local terms energy: -161.201223 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -50.515 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: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -580.438986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.438986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.841939 (E_RNA) where: Base-Base interactions energy: -419.105 where: short stacking energy: -161.560 Base-Backbone interact. energy: -0.008 local terms energy: -161.728163 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -562.953043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.953043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.597685 (E_RNA) where: Base-Base interactions energy: -413.707 where: short stacking energy: -159.895 Base-Backbone interact. energy: -0.028 local terms energy: -149.862408 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -48.993 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: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -565.928278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.928278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.288850 (E_RNA) where: Base-Base interactions energy: -423.921 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.003 local terms energy: -142.364773 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -48.346 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: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -559.149475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.149475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.292642 (E_RNA) where: Base-Base interactions energy: -407.310 where: short stacking energy: -149.213 Base-Backbone interact. energy: -0.003 local terms energy: -152.296795 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -552.614089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.614089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.844566 (E_RNA) where: Base-Base interactions energy: -412.246 where: short stacking energy: -149.824 Base-Backbone interact. energy: -0.001 local terms energy: -140.597916 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -548.220079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.220079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.402009 (E_RNA) where: Base-Base interactions energy: -399.202 where: short stacking energy: -148.288 Base-Backbone interact. energy: -0.001 local terms energy: -149.199207 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -529.354997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.354997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.003150 (E_RNA) where: Base-Base interactions energy: -396.485 where: short stacking energy: -153.329 Base-Backbone interact. energy: -0.412 local terms energy: -133.105743 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -495.542162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.542162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.579207 (E_RNA) where: Base-Base interactions energy: -357.281 where: short stacking energy: -131.189 Base-Backbone interact. energy: 7.380 local terms energy: -148.678925 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -592.658942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.658942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.801236 (E_RNA) where: Base-Base interactions energy: -435.483 where: short stacking energy: -164.828 Base-Backbone interact. energy: -0.000 local terms energy: -157.317536 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -588.596234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.596234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.817569 (E_RNA) where: Base-Base interactions energy: -423.963 where: short stacking energy: -161.266 Base-Backbone interact. energy: -0.002 local terms energy: -164.851992 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -580.576520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.576520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.705383 (E_RNA) where: Base-Base interactions energy: -420.513 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.001 local terms energy: -160.191428 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -49.923 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: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -581.861471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.861471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.259500 (E_RNA) where: Base-Base interactions energy: -416.989 where: short stacking energy: -161.468 Base-Backbone interact. energy: -0.001 local terms energy: -165.268532 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -566.174876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.174876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.331598 (E_RNA) where: Base-Base interactions energy: -414.603 where: short stacking energy: -159.802 Base-Backbone interact. energy: -0.001 local terms energy: -151.727715 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -49.650 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: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -545.059149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.059149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.299934 (E_RNA) where: Base-Base interactions energy: -414.247 where: short stacking energy: -161.427 Base-Backbone interact. energy: -0.004 local terms energy: -131.048438 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -48.710 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: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -545.618072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.618072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.789448 (E_RNA) where: Base-Base interactions energy: -411.167 where: short stacking energy: -149.805 Base-Backbone interact. energy: -0.004 local terms energy: -134.886679 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -534.969631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.969631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.425777 (E_RNA) where: Base-Base interactions energy: -386.956 where: short stacking energy: -147.746 Base-Backbone interact. energy: -0.009 local terms energy: -148.460187 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -47.683 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: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -536.932541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.932541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.221473 (E_RNA) where: Base-Base interactions energy: -393.763 where: short stacking energy: -151.933 Base-Backbone interact. energy: -0.002 local terms energy: -143.456876 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -487.136055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.136055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.589463 (E_RNA) where: Base-Base interactions energy: -371.738 where: short stacking energy: -134.170 Base-Backbone interact. energy: 1.947 local terms energy: -117.797907 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -38.107 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: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -602.200498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.200498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.363884 (E_RNA) where: Base-Base interactions energy: -429.724 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.000 local terms energy: -172.639659 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -51.247 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: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -588.464477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.464477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.594738 (E_RNA) where: Base-Base interactions energy: -429.178 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.000 local terms energy: -159.416687 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -586.629496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.629496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.879329 (E_RNA) where: Base-Base interactions energy: -423.595 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.175 local terms energy: -163.110102 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -568.864934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.864934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.930746 (E_RNA) where: Base-Base interactions energy: -413.058 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.002 local terms energy: -155.870859 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -558.725114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.725114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.341081 (E_RNA) where: Base-Base interactions energy: -417.471 where: short stacking energy: -158.221 Base-Backbone interact. energy: -0.001 local terms energy: -141.868220 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -565.303021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.303021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.401223 (E_RNA) where: Base-Base interactions energy: -409.732 where: short stacking energy: -156.079 Base-Backbone interact. energy: -0.575 local terms energy: -155.094979 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -49.723 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: 238 Temperature: 1.200000 Total energy: -543.921229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.921229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.115246 (E_RNA) where: Base-Base interactions energy: -393.399 where: short stacking energy: -142.891 Base-Backbone interact. energy: -0.000 local terms energy: -150.716162 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -540.333331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.333331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.795160 (E_RNA) where: Base-Base interactions energy: -396.210 where: short stacking energy: -144.597 Base-Backbone interact. energy: -0.003 local terms energy: -144.582375 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -473.559782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.559782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.845395 (E_RNA) where: Base-Base interactions energy: -355.938 where: short stacking energy: -125.509 Base-Backbone interact. energy: -0.161 local terms energy: -118.746446 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -526.263445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.263445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.625661 (E_RNA) where: Base-Base interactions energy: -375.983 where: short stacking energy: -143.456 Base-Backbone interact. energy: -0.004 local terms energy: -150.638458 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -47.104 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: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -596.730848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.730848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.296142 (E_RNA) where: Base-Base interactions energy: -421.163 where: short stacking energy: -160.611 Base-Backbone interact. energy: -0.334 local terms energy: -175.798561 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -588.153976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.153976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.629847 (E_RNA) where: Base-Base interactions energy: -423.633 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.253 local terms energy: -164.744454 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -47.490 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: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -585.218441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.218441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.535643 (E_RNA) where: Base-Base interactions energy: -423.295 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.001 local terms energy: -162.662702 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -567.894086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.894086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.238831 (E_RNA) where: Base-Base interactions energy: -409.588 where: short stacking energy: -154.067 Base-Backbone interact. energy: -0.001 local terms energy: -158.824973 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -566.230034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.230034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.474689 (E_RNA) where: Base-Base interactions energy: -420.123 where: short stacking energy: -162.072 Base-Backbone interact. energy: -0.034 local terms energy: -146.317849 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -569.769248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.769248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.219441 (E_RNA) where: Base-Base interactions energy: -409.299 where: short stacking energy: -155.704 Base-Backbone interact. energy: -0.000 local terms energy: -161.045275 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.450 (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: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -556.218291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.218291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.537064 (E_RNA) where: Base-Base interactions energy: -410.043 where: short stacking energy: -154.780 Base-Backbone interact. energy: -0.001 local terms energy: -146.492757 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -46.876 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: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -558.189300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.189300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.416109 (E_RNA) where: Base-Base interactions energy: -414.065 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.004 local terms energy: -144.347268 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -482.586684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.586684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.488036 (E_RNA) where: Base-Base interactions energy: -358.293 where: short stacking energy: -132.413 Base-Backbone interact. energy: 1.115 local terms energy: -127.310131 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 1.901 (S_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: 239 Temperature: 1.350000 Total energy: -528.878021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.878021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.593261 (E_RNA) where: Base-Base interactions energy: -385.303 where: short stacking energy: -149.995 Base-Backbone interact. energy: -0.016 local terms energy: -144.274551 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -602.149220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.149220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.260084 (E_RNA) where: Base-Base interactions energy: -433.920 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.045 local terms energy: -168.295692 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -584.922806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.922806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.292585 (E_RNA) where: Base-Base interactions energy: -432.375 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.002 local terms energy: -152.915494 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -48.656 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: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -577.902777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.902777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.080712 (E_RNA) where: Base-Base interactions energy: -416.532 where: short stacking energy: -154.355 Base-Backbone interact. energy: -0.003 local terms energy: -161.545758 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -48.154 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: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -573.895389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.895389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.412099 (E_RNA) where: Base-Base interactions energy: -412.319 where: short stacking energy: -155.930 Base-Backbone interact. energy: -0.003 local terms energy: -165.463725 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.374 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -572.203431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.203431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.331414 (E_RNA) where: Base-Base interactions energy: -421.519 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.000 local terms energy: -150.812038 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -557.295855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.295855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.842174 (E_RNA) where: Base-Base interactions energy: -410.685 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.588 local terms energy: -147.199066 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -542.173750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.173750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.732836 (E_RNA) where: Base-Base interactions energy: -398.214 where: short stacking energy: -145.148 Base-Backbone interact. energy: -0.001 local terms energy: -144.517821 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -46.962 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: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -539.021136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.021136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.194956 (E_RNA) where: Base-Base interactions energy: -398.784 where: short stacking energy: -147.081 Base-Backbone interact. energy: -0.001 local terms energy: -140.409351 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -502.521275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.521275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.114277 (E_RNA) where: Base-Base interactions energy: -368.060 where: short stacking energy: -129.622 Base-Backbone interact. energy: -1.802 local terms energy: -133.252698 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -36.596 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: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -529.312898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.312898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.911913 (E_RNA) where: Base-Base interactions energy: -382.746 where: short stacking energy: -146.506 Base-Backbone interact. energy: -0.017 local terms energy: -147.148448 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -48.407 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: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -601.248339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.248339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.624887 (E_RNA) where: Base-Base interactions energy: -428.552 where: short stacking energy: -168.466 Base-Backbone interact. energy: -0.003 local terms energy: -173.070163 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -50.918 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: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -586.965835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.965835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.066060 (E_RNA) where: Base-Base interactions energy: -422.996 where: short stacking energy: -159.606 Base-Backbone interact. energy: -0.970 local terms energy: -163.409212 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -580.027254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.027254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.137465 (E_RNA) where: Base-Base interactions energy: -417.664 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.043 local terms energy: -162.430505 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -48.911 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: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -573.019497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.019497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.283564 (E_RNA) where: Base-Base interactions energy: -416.544 where: short stacking energy: -158.879 Base-Backbone interact. energy: -0.001 local terms energy: -156.738892 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -50.653 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: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -573.689275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.689275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.792840 (E_RNA) where: Base-Base interactions energy: -419.320 where: short stacking energy: -156.339 Base-Backbone interact. energy: -0.122 local terms energy: -155.444682 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -565.353816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.353816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.656959 (E_RNA) where: Base-Base interactions energy: -409.777 where: short stacking energy: -154.115 Base-Backbone interact. energy: -0.281 local terms energy: -155.599228 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -50.465 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: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -547.666100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.666100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.508805 (E_RNA) where: Base-Base interactions energy: -399.241 where: short stacking energy: -151.495 Base-Backbone interact. energy: -0.013 local terms energy: -149.255198 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -503.919053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.919053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.445597 (E_RNA) where: Base-Base interactions energy: -372.962 where: short stacking energy: -134.921 Base-Backbone interact. energy: 1.263 local terms energy: -132.746835 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -43.188 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: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -535.161187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.161187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.407763 (E_RNA) where: Base-Base interactions energy: -391.057 where: short stacking energy: -149.322 Base-Backbone interact. energy: -0.002 local terms energy: -144.347858 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -48.588 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: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -535.111634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.111634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.234498 (E_RNA) where: Base-Base interactions energy: -390.892 where: short stacking energy: -147.663 Base-Backbone interact. energy: -0.045 local terms energy: -145.297690 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -48.528 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: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -598.018298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.018298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.118686 (E_RNA) where: Base-Base interactions energy: -436.357 where: short stacking energy: -170.681 Base-Backbone interact. energy: -0.074 local terms energy: -161.687304 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -585.345381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.345381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.407074 (E_RNA) where: Base-Base interactions energy: -433.388 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.001 local terms energy: -152.648384 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -588.138883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.138883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.235534 (E_RNA) where: Base-Base interactions energy: -431.362 where: short stacking energy: -170.130 Base-Backbone interact. energy: -0.002 local terms energy: -156.871560 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -578.448498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.448498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.915356 (E_RNA) where: Base-Base interactions energy: -430.701 where: short stacking energy: -167.425 Base-Backbone interact. energy: -0.004 local terms energy: -148.210964 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -49.456 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: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -574.152761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.152761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.152761 (E_RNA) where: Base-Base interactions energy: -430.211 where: short stacking energy: -164.288 Base-Backbone interact. energy: -0.001 local terms energy: -143.940461 where: bonds (distance) C4'-P energy: -8.712 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -570.348121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.348121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.897704 (E_RNA) where: Base-Base interactions energy: -416.493 where: short stacking energy: -158.751 Base-Backbone interact. energy: -0.002 local terms energy: -154.747750 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -520.322135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.322135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.094468 (E_RNA) where: Base-Base interactions energy: -379.737 where: short stacking energy: -137.507 Base-Backbone interact. energy: 0.196 local terms energy: -141.553338 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -547.382348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.382348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.173108 (E_RNA) where: Base-Base interactions energy: -407.629 where: short stacking energy: -152.984 Base-Backbone interact. energy: -0.445 local terms energy: -140.098925 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -541.411621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.411621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.871701 (E_RNA) where: Base-Base interactions energy: -393.885 where: short stacking energy: -146.297 Base-Backbone interact. energy: -0.002 local terms energy: -147.985425 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -46.825 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: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -524.418578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.418578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.443061 (E_RNA) where: Base-Base interactions energy: -384.849 where: short stacking energy: -146.772 Base-Backbone interact. energy: -0.001 local terms energy: -140.593359 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -47.539 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: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -591.587494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.587494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.726018 (E_RNA) where: Base-Base interactions energy: -428.459 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.001 local terms energy: -163.265648 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -589.314907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.314907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.628776 (E_RNA) where: Base-Base interactions energy: -426.851 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.048 local terms energy: -162.729779 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -581.979368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.979368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.027911 (E_RNA) where: Base-Base interactions energy: -419.606 where: short stacking energy: -157.211 Base-Backbone interact. energy: -0.007 local terms energy: -162.415254 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -579.182902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.182902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.413867 (E_RNA) where: Base-Base interactions energy: -421.718 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.008 local terms energy: -157.687688 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -49.881 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: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -582.130085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.130085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.183959 (E_RNA) where: Base-Base interactions energy: -419.226 where: short stacking energy: -155.738 Base-Backbone interact. energy: -0.001 local terms energy: -163.442938 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -567.581021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.581021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.629772 (E_RNA) where: Base-Base interactions energy: -417.080 where: short stacking energy: -157.418 Base-Backbone interact. energy: -0.003 local terms energy: -150.546766 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -512.204485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.204485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.673950 (E_RNA) where: Base-Base interactions energy: -388.006 where: short stacking energy: -142.170 Base-Backbone interact. energy: 0.919 local terms energy: -125.586673 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -38.065 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: 243 Temperature: 1.250000 Total energy: -541.201136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.201136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.466830 (E_RNA) where: Base-Base interactions energy: -408.747 where: short stacking energy: -147.691 Base-Backbone interact. energy: 0.061 local terms energy: -132.780040 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -45.975 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: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -526.965766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.965766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.990449 (E_RNA) where: Base-Base interactions energy: -387.899 where: short stacking energy: -148.270 Base-Backbone interact. energy: -0.003 local terms energy: -140.088154 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -45.179 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -523.166753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.166753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.480833 (E_RNA) where: Base-Base interactions energy: -387.853 where: short stacking energy: -141.814 Base-Backbone interact. energy: -0.172 local terms energy: -135.650557 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -601.166717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.166717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.249078 (E_RNA) where: Base-Base interactions energy: -438.700 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.004 local terms energy: -162.545090 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -592.362370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.362370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.402672 (E_RNA) where: Base-Base interactions energy: -436.878 where: short stacking energy: -167.483 Base-Backbone interact. energy: -0.011 local terms energy: -155.514033 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -577.356268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.356268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.649415 (E_RNA) where: Base-Base interactions energy: -418.817 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.413 local terms energy: -158.419419 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -571.912832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.912832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.069787 (E_RNA) where: Base-Base interactions energy: -425.222 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.002 local terms energy: -148.239357 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -575.884199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.884199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.023980 (E_RNA) where: Base-Base interactions energy: -427.112 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.006 local terms energy: -149.596202 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -571.887880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.887880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.264854 (E_RNA) where: Base-Base interactions energy: -410.043 where: short stacking energy: -151.634 Base-Backbone interact. energy: -0.238 local terms energy: -162.024334 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -552.334685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.334685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.882223 (E_RNA) where: Base-Base interactions energy: -402.964 where: short stacking energy: -153.569 Base-Backbone interact. energy: -0.001 local terms energy: -150.139108 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -506.516044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.516044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.140766 (E_RNA) where: Base-Base interactions energy: -377.265 where: short stacking energy: -141.017 Base-Backbone interact. energy: 0.471 local terms energy: -130.347075 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -543.648214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.648214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.080855 (E_RNA) where: Base-Base interactions energy: -407.882 where: short stacking energy: -158.204 Base-Backbone interact. energy: -0.001 local terms energy: -137.197977 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -539.647871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.647871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.187076 (E_RNA) where: Base-Base interactions energy: -398.106 where: short stacking energy: -147.772 Base-Backbone interact. energy: -0.001 local terms energy: -142.080462 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -602.947872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.947872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.327546 (E_RNA) where: Base-Base interactions energy: -430.067 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.000 local terms energy: -173.260447 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -588.554957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.554957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.757305 (E_RNA) where: Base-Base interactions energy: -427.060 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.004 local terms energy: -161.693178 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -587.490579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.490579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.573934 (E_RNA) where: Base-Base interactions energy: -423.849 where: short stacking energy: -161.857 Base-Backbone interact. energy: -0.413 local terms energy: -163.312560 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -51.400 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: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -569.935779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.935779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.356333 (E_RNA) where: Base-Base interactions energy: -413.661 where: short stacking energy: -156.818 Base-Backbone interact. energy: -0.123 local terms energy: -157.620517 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -567.118617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.118617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.598569 (E_RNA) where: Base-Base interactions energy: -411.687 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.453 local terms energy: -159.031331 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.573 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -565.037116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.037116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.339822 (E_RNA) where: Base-Base interactions energy: -411.218 where: short stacking energy: -155.369 Base-Backbone interact. energy: -0.003 local terms energy: -154.384187 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -553.762343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.762343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.198485 (E_RNA) where: Base-Base interactions energy: -402.575 where: short stacking energy: -156.032 Base-Backbone interact. energy: -0.024 local terms energy: -151.599634 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -547.010848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.010848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.558947 (E_RNA) where: Base-Base interactions energy: -393.282 where: short stacking energy: -145.846 Base-Backbone interact. energy: -0.020 local terms energy: -154.256849 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -48.794 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: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -474.291441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.291441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.140796 (E_RNA) where: Base-Base interactions energy: -355.605 where: short stacking energy: -131.545 Base-Backbone interact. energy: -0.638 local terms energy: -120.897202 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -36.558 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: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -530.520162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.520162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.970890 (E_RNA) where: Base-Base interactions energy: -397.857 where: short stacking energy: -146.919 Base-Backbone interact. energy: -0.001 local terms energy: -135.003696 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.891 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -590.834122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.834122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.046367 (E_RNA) where: Base-Base interactions energy: -436.412 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.005 local terms energy: -154.629937 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -590.225880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.225880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.464534 (E_RNA) where: Base-Base interactions energy: -428.991 where: short stacking energy: -162.474 Base-Backbone interact. energy: -0.001 local terms energy: -161.472920 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -580.271714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.271714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.498896 (E_RNA) where: Base-Base interactions energy: -427.104 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.002 local terms energy: -154.251128 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -581.013164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.013164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.102044 (E_RNA) where: Base-Base interactions energy: -421.405 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.002 local terms energy: -159.695200 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -47.584 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: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -571.533682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.533682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.915187 (E_RNA) where: Base-Base interactions energy: -412.423 where: short stacking energy: -157.831 Base-Backbone interact. energy: -0.159 local terms energy: -159.333665 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -49.574 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: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -562.707069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.707069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.936777 (E_RNA) where: Base-Base interactions energy: -404.543 where: short stacking energy: -149.061 Base-Backbone interact. energy: -0.129 local terms energy: -161.596069 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.331 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -558.490446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.490446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.740524 (E_RNA) where: Base-Base interactions energy: -419.289 where: short stacking energy: -159.631 Base-Backbone interact. energy: -0.002 local terms energy: -139.450319 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -560.273006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.273006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.481385 (E_RNA) where: Base-Base interactions energy: -408.552 where: short stacking energy: -157.261 Base-Backbone interact. energy: -0.003 local terms energy: -151.926075 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -52.239 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: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -512.624588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.624588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.569991 (E_RNA) where: Base-Base interactions energy: -381.341 where: short stacking energy: -144.272 Base-Backbone interact. energy: -0.052 local terms energy: -132.177266 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -44.148 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -492.468743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.468743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.686593 (E_RNA) where: Base-Base interactions energy: -363.561 where: short stacking energy: -126.812 Base-Backbone interact. energy: 0.820 local terms energy: -131.946258 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 2.218 (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: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -592.406773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.406773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.740593 (E_RNA) where: Base-Base interactions energy: -433.411 where: short stacking energy: -165.056 Base-Backbone interact. energy: -0.000 local terms energy: -159.329434 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -50.594 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: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -595.397940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.397940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.706111 (E_RNA) where: Base-Base interactions energy: -429.634 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.001 local terms energy: -166.070990 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -582.497168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.497168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.753506 (E_RNA) where: Base-Base interactions energy: -424.792 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.002 local terms energy: -157.958818 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -49.555 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: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -584.794788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.794788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.854288 (E_RNA) where: Base-Base interactions energy: -429.469 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.000 local terms energy: -155.384965 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -580.993876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.993876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.095494 (E_RNA) where: Base-Base interactions energy: -423.470 where: short stacking energy: -160.943 Base-Backbone interact. energy: -0.002 local terms energy: -157.623688 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -49.676 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: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -567.542353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.542353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.122021 (E_RNA) where: Base-Base interactions energy: -418.227 where: short stacking energy: -157.416 Base-Backbone interact. energy: -0.631 local terms energy: -149.264890 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -554.720896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.720896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.963901 (E_RNA) where: Base-Base interactions energy: -403.881 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.001 local terms energy: -153.195632 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.114 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -546.979875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.979875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.067773 (E_RNA) where: Base-Base interactions energy: -404.420 where: short stacking energy: -152.800 Base-Backbone interact. energy: -0.125 local terms energy: -142.522277 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -49.682 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: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -508.668613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.668613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.185454 (E_RNA) where: Base-Base interactions energy: -375.589 where: short stacking energy: -148.253 Base-Backbone interact. energy: -0.065 local terms energy: -133.531598 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -44.889 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: 247 Temperature: 1.350000 Total energy: -466.843645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.843645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.532826 (E_RNA) where: Base-Base interactions energy: -349.338 where: short stacking energy: -127.114 Base-Backbone interact. energy: -0.608 local terms energy: -120.587158 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -598.135780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.135780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.309923 (E_RNA) where: Base-Base interactions energy: -434.155 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.001 local terms energy: -164.153100 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -47.851 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: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -594.033803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.033803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.197790 (E_RNA) where: Base-Base interactions energy: -435.386 where: short stacking energy: -168.184 Base-Backbone interact. energy: -0.001 local terms energy: -158.810704 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -52.682 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: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -586.363970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.363970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.646910 (E_RNA) where: Base-Base interactions energy: -424.420 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.001 local terms energy: -162.226018 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -578.198818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.198818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.379351 (E_RNA) where: Base-Base interactions energy: -420.307 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.123 local terms energy: -157.949347 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -49.983 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: 248 Temperature: 1.100000 Total energy: -570.626293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.626293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.321369 (E_RNA) where: Base-Base interactions energy: -412.397 where: short stacking energy: -157.376 Base-Backbone interact. energy: -0.006 local terms energy: -158.918074 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -49.495 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: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -560.937060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.937060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.205295 (E_RNA) where: Base-Base interactions energy: -414.446 where: short stacking energy: -153.192 Base-Backbone interact. energy: 0.161 local terms energy: -147.131556 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -557.877421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.877421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.438984 (E_RNA) where: Base-Base interactions energy: -409.130 where: short stacking energy: -155.862 Base-Backbone interact. energy: -0.001 local terms energy: -149.307787 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -560.993285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.993285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.188873 (E_RNA) where: Base-Base interactions energy: -424.655 where: short stacking energy: -164.548 Base-Backbone interact. energy: -0.001 local terms energy: -136.564731 where: bonds (distance) C4'-P energy: -11.451 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -484.727042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.727042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.852088 (E_RNA) where: Base-Base interactions energy: -356.835 where: short stacking energy: -137.121 Base-Backbone interact. energy: -0.138 local terms energy: -131.879508 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -524.615827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.615827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.285486 (E_RNA) where: Base-Base interactions energy: -390.846 where: short stacking energy: -139.126 Base-Backbone interact. energy: -0.050 local terms energy: -134.389256 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -47.388 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: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -601.457526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.457526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.683824 (E_RNA) where: Base-Base interactions energy: -437.497 where: short stacking energy: -169.355 Base-Backbone interact. energy: -0.001 local terms energy: -164.205097 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -596.123239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.123239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.287763 (E_RNA) where: Base-Base interactions energy: -434.602 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.574 local terms energy: -161.111521 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -582.314528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.314528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.532948 (E_RNA) where: Base-Base interactions energy: -427.570 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.013 local terms energy: -154.950372 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -49.696 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: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -580.415990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.415990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.594802 (E_RNA) where: Base-Base interactions energy: -421.782 where: short stacking energy: -168.731 Base-Backbone interact. energy: 0.468 local terms energy: -159.280740 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -51.852 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: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -573.123126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.123126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.427506 (E_RNA) where: Base-Base interactions energy: -413.897 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.001 local terms energy: -159.529246 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -49.633 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: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -583.046234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.046234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.490853 (E_RNA) where: Base-Base interactions energy: -422.865 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.000 local terms energy: -160.625297 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -50.990 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: 249 Temperature: 1.200000 Total energy: -548.375501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.375501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.565550 (E_RNA) where: Base-Base interactions energy: -404.346 where: short stacking energy: -151.312 Base-Backbone interact. energy: -0.064 local terms energy: -144.926078 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -561.434303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.434303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.029379 (E_RNA) where: Base-Base interactions energy: -421.216 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.003 local terms energy: -140.810954 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -48.802 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: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -460.050947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.050947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.902737 (E_RNA) where: Base-Base interactions energy: -346.871 where: short stacking energy: -135.987 Base-Backbone interact. energy: 2.130 local terms energy: -118.162244 where: bonds (distance) C4'-P energy: -9.853 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -504.831016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.831016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.383998 (E_RNA) where: Base-Base interactions energy: -368.637 where: short stacking energy: -138.679 Base-Backbone interact. energy: -0.017 local terms energy: -138.729585 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 2.553 (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: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -598.308175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.308175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.873283 (E_RNA) where: Base-Base interactions energy: -428.086 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.000 local terms energy: -170.786891 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -588.984055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.984055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.176092 (E_RNA) where: Base-Base interactions energy: -425.131 where: short stacking energy: -159.319 Base-Backbone interact. energy: -0.003 local terms energy: -164.042222 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -52.172 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: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -582.817562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.817562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.179022 (E_RNA) where: Base-Base interactions energy: -414.178 where: short stacking energy: -157.042 Base-Backbone interact. energy: -0.001 local terms energy: -168.999766 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -52.900 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: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -576.901357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.901357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.220493 (E_RNA) where: Base-Base interactions energy: -421.811 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.002 local terms energy: -155.407111 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -49.289 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: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -573.719505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.719505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.039588 (E_RNA) where: Base-Base interactions energy: -416.662 where: short stacking energy: -159.433 Base-Backbone interact. energy: -0.000 local terms energy: -157.377579 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -561.996680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.996680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.327859 (E_RNA) where: Base-Base interactions energy: -415.254 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.125 local terms energy: -146.948482 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -47.801 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: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -561.841492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.841492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.252252 (E_RNA) where: Base-Base interactions energy: -413.483 where: short stacking energy: -157.139 Base-Backbone interact. energy: -0.013 local terms energy: -148.772457 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -533.484777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.484777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.070170 (E_RNA) where: Base-Base interactions energy: -394.256 where: short stacking energy: -153.963 Base-Backbone interact. energy: -0.057 local terms energy: -139.757696 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -526.539992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.539992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.967371 (E_RNA) where: Base-Base interactions energy: -391.910 where: short stacking energy: -145.021 Base-Backbone interact. energy: -0.579 local terms energy: -134.478350 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -45.004 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: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -464.722104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.722104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.868559 (E_RNA) where: Base-Base interactions energy: -350.082 where: short stacking energy: -121.027 Base-Backbone interact. energy: 1.340 local terms energy: -119.126373 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -598.036148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.036148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.126858 (E_RNA) where: Base-Base interactions energy: -431.482 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.050 local terms energy: -166.594533 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -52.246 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: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -593.090811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.090811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.349834 (E_RNA) where: Base-Base interactions energy: -430.103 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.001 local terms energy: -163.245792 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -582.204475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.204475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.680340 (E_RNA) where: Base-Base interactions energy: -424.327 where: short stacking energy: -161.051 Base-Backbone interact. energy: -0.000 local terms energy: -159.545942 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -573.577362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.577362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.106359 (E_RNA) where: Base-Base interactions energy: -413.471 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.001 local terms energy: -160.634525 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -572.915065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.915065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.188717 (E_RNA) where: Base-Base interactions energy: -417.729 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.003 local terms energy: -155.456847 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -573.155916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.155916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.264436 (E_RNA) where: Base-Base interactions energy: -414.489 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.001 local terms energy: -158.774781 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -50.039 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: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -560.907196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.907196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.287499 (E_RNA) where: Base-Base interactions energy: -419.890 where: short stacking energy: -162.550 Base-Backbone interact. energy: -0.004 local terms energy: -141.393502 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -522.979949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.979949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.539400 (E_RNA) where: Base-Base interactions energy: -393.041 where: short stacking energy: -147.031 Base-Backbone interact. energy: -0.003 local terms energy: -131.088956 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -45.303 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -522.903491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.903491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.491772 (E_RNA) where: Base-Base interactions energy: -390.345 where: short stacking energy: -141.834 Base-Backbone interact. energy: -0.009 local terms energy: -133.137294 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -44.467 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: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -455.486127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.486127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.888221 (E_RNA) where: Base-Base interactions energy: -336.088 where: short stacking energy: -114.294 Base-Backbone interact. energy: 0.456 local terms energy: -124.256722 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -594.508648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.508648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.872577 (E_RNA) where: Base-Base interactions energy: -427.296 where: short stacking energy: -168.068 Base-Backbone interact. energy: -0.001 local terms energy: -167.575840 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -601.791515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.791515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.044276 (E_RNA) where: Base-Base interactions energy: -437.597 where: short stacking energy: -167.306 Base-Backbone interact. energy: -0.000 local terms energy: -164.446715 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -51.089 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: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -589.797085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.797085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.945633 (E_RNA) where: Base-Base interactions energy: -427.458 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.000 local terms energy: -162.486960 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -577.129866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.129866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.455742 (E_RNA) where: Base-Base interactions energy: -425.538 where: short stacking energy: -161.910 Base-Backbone interact. energy: -0.128 local terms energy: -151.790527 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -50.117 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: 252 Temperature: 1.100000 Total energy: -575.354418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.354418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.527285 (E_RNA) where: Base-Base interactions energy: -428.146 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.014 local terms energy: -147.367195 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -49.385 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: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -566.371130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.371130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.752656 (E_RNA) where: Base-Base interactions energy: -421.656 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.049 local terms energy: -145.047209 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -572.438485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.438485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.697732 (E_RNA) where: Base-Base interactions energy: -408.098 where: short stacking energy: -156.784 Base-Backbone interact. energy: -0.005 local terms energy: -164.595320 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -50.225 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: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -508.929936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.929936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.023760 (E_RNA) where: Base-Base interactions energy: -371.819 where: short stacking energy: -138.570 Base-Backbone interact. energy: -0.001 local terms energy: -139.204243 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -524.880496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.880496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.780378 (E_RNA) where: Base-Base interactions energy: -377.978 where: short stacking energy: -143.442 Base-Backbone interact. energy: -0.657 local terms energy: -147.355832 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -436.071011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.071011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.385957 (E_RNA) where: Base-Base interactions energy: -336.623 where: short stacking energy: -116.506 Base-Backbone interact. energy: 0.396 local terms energy: -102.158435 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -589.166334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.166334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.461521 (E_RNA) where: Base-Base interactions energy: -423.072 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.001 local terms energy: -166.389119 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -49.981 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: 253 Temperature: 0.950000 Total energy: -598.748122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.748122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.108563 (E_RNA) where: Base-Base interactions energy: -431.643 where: short stacking energy: -168.154 Base-Backbone interact. energy: -0.159 local terms energy: -167.306895 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -588.355583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.355583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.778596 (E_RNA) where: Base-Base interactions energy: -423.467 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.001 local terms energy: -165.310850 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -572.650684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.650684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.846184 (E_RNA) where: Base-Base interactions energy: -419.538 where: short stacking energy: -158.036 Base-Backbone interact. energy: -0.007 local terms energy: -153.301575 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -576.793901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.793901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.976125 (E_RNA) where: Base-Base interactions energy: -432.871 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.001 local terms energy: -144.104269 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -562.054419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.054419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.445989 (E_RNA) where: Base-Base interactions energy: -414.117 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.000 local terms energy: -149.364561 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -551.302185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.302185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.769442 (E_RNA) where: Base-Base interactions energy: -407.880 where: short stacking energy: -158.001 Base-Backbone interact. energy: -0.002 local terms energy: -143.887283 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -46.424 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: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -529.709849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.709849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.303675 (E_RNA) where: Base-Base interactions energy: -386.269 where: short stacking energy: -139.949 Base-Backbone interact. energy: -0.125 local terms energy: -143.910401 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -46.259 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: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -504.365412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.365412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.639685 (E_RNA) where: Base-Base interactions energy: -376.144 where: short stacking energy: -140.333 Base-Backbone interact. energy: -0.003 local terms energy: -128.493038 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -433.139590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.139590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.524753 (E_RNA) where: Base-Base interactions energy: -320.152 where: short stacking energy: -116.323 Base-Backbone interact. energy: -0.788 local terms energy: -113.585292 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -598.813713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.813713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.952530 (E_RNA) where: Base-Base interactions energy: -433.845 where: short stacking energy: -167.126 Base-Backbone interact. energy: -0.001 local terms energy: -165.106168 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -52.003 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: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -588.521544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.521544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.545964 (E_RNA) where: Base-Base interactions energy: -434.662 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.002 local terms energy: -153.881999 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -582.367735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.367735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.802025 (E_RNA) where: Base-Base interactions energy: -430.768 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.001 local terms energy: -153.090041 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -583.123193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.123193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.409780 (E_RNA) where: Base-Base interactions energy: -422.148 where: short stacking energy: -161.484 Base-Backbone interact. energy: -0.001 local terms energy: -161.261118 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -51.137 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: 254 Temperature: 1.100000 Total energy: -571.809276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.809276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.154186 (E_RNA) where: Base-Base interactions energy: -420.482 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.001 local terms energy: -151.671387 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -48.265 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: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -559.816946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.816946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.200882 (E_RNA) where: Base-Base interactions energy: -409.009 where: short stacking energy: -158.622 Base-Backbone interact. energy: -0.290 local terms energy: -150.902048 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -550.768562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.768562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.418408 (E_RNA) where: Base-Base interactions energy: -414.547 where: short stacking energy: -156.105 Base-Backbone interact. energy: -0.003 local terms energy: -136.868639 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -556.007694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.007694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.700364 (E_RNA) where: Base-Base interactions energy: -392.834 where: short stacking energy: -150.156 Base-Backbone interact. energy: -0.001 local terms energy: -163.865483 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -514.079221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.079221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.131700 (E_RNA) where: Base-Base interactions energy: -378.020 where: short stacking energy: -139.079 Base-Backbone interact. energy: -0.047 local terms energy: -137.064530 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -47.269 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: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -453.292224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.292224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.023918 (E_RNA) where: Base-Base interactions energy: -334.286 where: short stacking energy: -122.234 Base-Backbone interact. energy: -0.740 local terms energy: -120.998485 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -34.376 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -598.021447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.021447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.148828 (E_RNA) where: Base-Base interactions energy: -428.458 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.000 local terms energy: -169.690123 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -589.660033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.660033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.879991 (E_RNA) where: Base-Base interactions energy: -426.252 where: short stacking energy: -161.519 Base-Backbone interact. energy: -0.280 local terms energy: -166.835751 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.488 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -596.288976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.288976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.669739 (E_RNA) where: Base-Base interactions energy: -438.900 where: short stacking energy: -171.413 Base-Backbone interact. energy: -0.000 local terms energy: -157.769134 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -566.561893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.561893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.727101 (E_RNA) where: Base-Base interactions energy: -416.459 where: short stacking energy: -155.930 Base-Backbone interact. energy: -0.040 local terms energy: -150.227675 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -572.681429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.681429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.066702 (E_RNA) where: Base-Base interactions energy: -417.597 where: short stacking energy: -160.001 Base-Backbone interact. energy: -0.001 local terms energy: -155.469050 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -561.730265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.730265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.029846 (E_RNA) where: Base-Base interactions energy: -412.493 where: short stacking energy: -157.204 Base-Backbone interact. energy: -0.001 local terms energy: -149.536180 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -48.542 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: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -552.357049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.357049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.861738 (E_RNA) where: Base-Base interactions energy: -413.495 where: short stacking energy: -155.304 Base-Backbone interact. energy: -0.001 local terms energy: -139.365770 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -48.397 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: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -524.831066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.831066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.223338 (E_RNA) where: Base-Base interactions energy: -400.208 where: short stacking energy: -149.876 Base-Backbone interact. energy: -0.002 local terms energy: -125.013365 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -43.227 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: 255 Temperature: 1.300000 Total energy: -539.022980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.022980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.329297 (E_RNA) where: Base-Base interactions energy: -401.793 where: short stacking energy: -154.196 Base-Backbone interact. energy: -0.001 local terms energy: -137.535665 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -47.491 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: 255 Temperature: 1.350000 Total energy: -442.428114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.428114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.482934 (E_RNA) where: Base-Base interactions energy: -320.809 where: short stacking energy: -112.299 Base-Backbone interact. energy: 1.907 local terms energy: -128.580943 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -35.355 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: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -588.975815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.975815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.302069 (E_RNA) where: Base-Base interactions energy: -424.295 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.156 local terms energy: -164.850866 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -590.828796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.828796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.995351 (E_RNA) where: Base-Base interactions energy: -428.439 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.004 local terms energy: -162.911516 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -587.235978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.235978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.530048 (E_RNA) where: Base-Base interactions energy: -426.049 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.003 local terms energy: -162.695323 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -566.319058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.319058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.601896 (E_RNA) where: Base-Base interactions energy: -409.399 where: short stacking energy: -153.696 Base-Backbone interact. energy: -0.003 local terms energy: -157.199981 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -575.659157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.659157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.013833 (E_RNA) where: Base-Base interactions energy: -424.629 where: short stacking energy: -159.165 Base-Backbone interact. energy: -0.001 local terms energy: -151.383813 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -51.619 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: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -562.406403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.406403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.872889 (E_RNA) where: Base-Base interactions energy: -407.980 where: short stacking energy: -156.442 Base-Backbone interact. energy: -0.018 local terms energy: -154.875182 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -536.181760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.181760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.859711 (E_RNA) where: Base-Base interactions energy: -387.791 where: short stacking energy: -143.283 Base-Backbone interact. energy: -0.048 local terms energy: -149.020822 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -45.377 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: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -536.593712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.593712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.739335 (E_RNA) where: Base-Base interactions energy: -394.905 where: short stacking energy: -142.529 Base-Backbone interact. energy: 0.316 local terms energy: -142.150459 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -541.201872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.201872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.391945 (E_RNA) where: Base-Base interactions energy: -394.295 where: short stacking energy: -145.473 Base-Backbone interact. energy: -0.156 local terms energy: -146.940154 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -48.250 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: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -447.426236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.426236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.712891 (E_RNA) where: Base-Base interactions energy: -313.638 where: short stacking energy: -115.475 Base-Backbone interact. energy: -0.072 local terms energy: -139.002707 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 5.287 (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: 257 Temperature: 0.900000 Total energy: -597.599344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.599344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.114394 (E_RNA) where: Base-Base interactions energy: -430.552 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.084 local terms energy: -167.478949 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -51.978 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: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -589.406420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.406420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.480341 (E_RNA) where: Base-Base interactions energy: -435.942 where: short stacking energy: -165.751 Base-Backbone interact. energy: -0.042 local terms energy: -153.989789 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.074 (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: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -575.013060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.013060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.543637 (E_RNA) where: Base-Base interactions energy: -424.367 where: short stacking energy: -160.095 Base-Backbone interact. energy: -0.001 local terms energy: -151.175121 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -580.165818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.165818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.290078 (E_RNA) where: Base-Base interactions energy: -427.451 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.004 local terms energy: -152.835761 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -48.858 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: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -568.684602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.684602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.995011 (E_RNA) where: Base-Base interactions energy: -419.287 where: short stacking energy: -161.107 Base-Backbone interact. energy: -0.283 local terms energy: -149.424936 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -569.872141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.872141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.547750 (E_RNA) where: Base-Base interactions energy: -407.159 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.001 local terms energy: -163.387396 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -50.136 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: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -541.941364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.941364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.071469 (E_RNA) where: Base-Base interactions energy: -405.778 where: short stacking energy: -146.220 Base-Backbone interact. energy: -0.003 local terms energy: -136.289653 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -548.750037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.750037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.169088 (E_RNA) where: Base-Base interactions energy: -393.869 where: short stacking energy: -147.868 Base-Backbone interact. energy: -0.122 local terms energy: -155.178173 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -48.370 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: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -542.674494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.674494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.969416 (E_RNA) where: Base-Base interactions energy: -401.053 where: short stacking energy: -152.698 Base-Backbone interact. energy: -0.239 local terms energy: -141.676782 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -46.723 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: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -454.259718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.259718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.004780 (E_RNA) where: Base-Base interactions energy: -332.753 where: short stacking energy: -124.254 Base-Backbone interact. energy: 0.383 local terms energy: -125.634994 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 3.745 (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: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -601.060789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.060789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.378178 (E_RNA) where: Base-Base interactions energy: -435.199 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.211 local terms energy: -165.968299 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -582.543647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.543647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.100301 (E_RNA) where: Base-Base interactions energy: -422.646 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.138 local terms energy: -160.693903 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -584.591929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.591929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.732937 (E_RNA) where: Base-Base interactions energy: -427.127 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.003 local terms energy: -157.602693 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -583.627738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.627738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.169390 (E_RNA) where: Base-Base interactions energy: -425.868 where: short stacking energy: -167.279 Base-Backbone interact. energy: -0.000 local terms energy: -158.301062 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -49.181 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: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -579.292264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.292264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.493358 (E_RNA) where: Base-Base interactions energy: -424.001 where: short stacking energy: -157.483 Base-Backbone interact. energy: -0.000 local terms energy: -155.492308 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -561.044945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.044945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.461313 (E_RNA) where: Base-Base interactions energy: -409.519 where: short stacking energy: -155.275 Base-Backbone interact. energy: -0.001 local terms energy: -151.940876 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -48.175 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: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -559.009171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.009171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.342548 (E_RNA) where: Base-Base interactions energy: -411.013 where: short stacking energy: -153.200 Base-Backbone interact. energy: 1.114 local terms energy: -149.443350 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -48.136 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: 258 Temperature: 1.250000 Total energy: -542.224216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.224216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.444366 (E_RNA) where: Base-Base interactions energy: -412.384 where: short stacking energy: -152.974 Base-Backbone interact. energy: -0.004 local terms energy: -130.056869 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -48.429 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: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -538.499393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.499393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.909261 (E_RNA) where: Base-Base interactions energy: -398.122 where: short stacking energy: -154.789 Base-Backbone interact. energy: -0.009 local terms energy: -140.778526 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -450.957983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.957983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.679356 (E_RNA) where: Base-Base interactions energy: -344.303 where: short stacking energy: -120.004 Base-Backbone interact. energy: 1.125 local terms energy: -111.501218 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -33.460 Dist. restrs. and SS energy: 3.721 (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: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -596.974308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.974308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.204665 (E_RNA) where: Base-Base interactions energy: -428.011 where: short stacking energy: -160.179 Base-Backbone interact. energy: -0.041 local terms energy: -169.338065 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -580.546435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.546435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.655150 (E_RNA) where: Base-Base interactions energy: -422.579 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.001 local terms energy: -158.076064 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -48.805 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: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -582.248609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.248609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.331664 (E_RNA) where: Base-Base interactions energy: -417.156 where: short stacking energy: -160.966 Base-Backbone interact. energy: -0.001 local terms energy: -165.175016 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -51.607 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: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -585.772657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.772657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.124729 (E_RNA) where: Base-Base interactions energy: -426.901 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.412 local terms energy: -158.812185 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -50.735 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: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -577.559743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.559743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.204134 (E_RNA) where: Base-Base interactions energy: -419.663 where: short stacking energy: -164.579 Base-Backbone interact. energy: -0.041 local terms energy: -158.499438 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -51.475 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: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -561.895062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.895062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.986602 (E_RNA) where: Base-Base interactions energy: -412.963 where: short stacking energy: -157.171 Base-Backbone interact. energy: -0.008 local terms energy: -149.016322 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -48.137 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: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -546.390152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.390152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.628414 (E_RNA) where: Base-Base interactions energy: -399.205 where: short stacking energy: -148.810 Base-Backbone interact. energy: -0.005 local terms energy: -147.418236 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -45.095 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: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -542.835110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.835110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.327223 (E_RNA) where: Base-Base interactions energy: -399.772 where: short stacking energy: -146.757 Base-Backbone interact. energy: -0.001 local terms energy: -143.554523 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -530.701794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.701794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.017881 (E_RNA) where: Base-Base interactions energy: -398.170 where: short stacking energy: -148.605 Base-Backbone interact. energy: -0.001 local terms energy: -132.846810 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -47.659 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: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -460.476162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.476162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.151903 (E_RNA) where: Base-Base interactions energy: -346.822 where: short stacking energy: -128.086 Base-Backbone interact. energy: 1.756 local terms energy: -118.086292 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -33.934 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -590.155207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.155207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.190714 (E_RNA) where: Base-Base interactions energy: -431.925 where: short stacking energy: -162.225 Base-Backbone interact. energy: -0.000 local terms energy: -158.265741 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -48.180 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: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -586.184272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.184272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.528069 (E_RNA) where: Base-Base interactions energy: -430.783 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.001 local terms energy: -155.743655 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -581.324367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.324367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.716881 (E_RNA) where: Base-Base interactions energy: -425.053 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.003 local terms energy: -156.660365 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -47.086 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: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -580.564509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.564509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.806855 (E_RNA) where: Base-Base interactions energy: -425.641 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.006 local terms energy: -155.159656 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -51.184 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: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -561.446957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.446957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.679041 (E_RNA) where: Base-Base interactions energy: -405.889 where: short stacking energy: -157.262 Base-Backbone interact. energy: -0.598 local terms energy: -155.192398 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -563.401830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.401830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.684836 (E_RNA) where: Base-Base interactions energy: -409.597 where: short stacking energy: -153.930 Base-Backbone interact. energy: -0.010 local terms energy: -154.077716 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -51.583 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: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -545.578333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.578333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.708074 (E_RNA) where: Base-Base interactions energy: -401.225 where: short stacking energy: -148.834 Base-Backbone interact. energy: -0.011 local terms energy: -144.876008 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -46.103 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -534.790084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.790084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.217415 (E_RNA) where: Base-Base interactions energy: -379.887 where: short stacking energy: -140.606 Base-Backbone interact. energy: -0.198 local terms energy: -155.131761 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -46.801 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: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -530.821981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.821981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.192210 (E_RNA) where: Base-Base interactions energy: -403.188 where: short stacking energy: -152.844 Base-Backbone interact. energy: -0.278 local terms energy: -127.726830 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -12.904 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -47.593 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: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -451.307806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.307806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.742624 (E_RNA) where: Base-Base interactions energy: -337.501 where: short stacking energy: -120.816 Base-Backbone interact. energy: -0.084 local terms energy: -117.157515 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: 3.435 (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: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -593.627388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.627388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.806351 (E_RNA) where: Base-Base interactions energy: -426.886 where: short stacking energy: -163.568 Base-Backbone interact. energy: -0.006 local terms energy: -166.914726 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -50.857 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: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -593.416664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.416664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.951405 (E_RNA) where: Base-Base interactions energy: -428.214 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.000 local terms energy: -165.737042 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -580.498321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.498321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.693609 (E_RNA) where: Base-Base interactions energy: -422.368 where: short stacking energy: -162.968 Base-Backbone interact. energy: 0.767 local terms energy: -159.093084 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -573.006716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.006716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.371616 (E_RNA) where: Base-Base interactions energy: -413.720 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.135 local terms energy: -159.516828 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -50.249 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: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -574.793561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.793561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.304211 (E_RNA) where: Base-Base interactions energy: -421.465 where: short stacking energy: -162.563 Base-Backbone interact. energy: -0.006 local terms energy: -153.833617 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -553.208182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.208182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.826129 (E_RNA) where: Base-Base interactions energy: -411.041 where: short stacking energy: -157.944 Base-Backbone interact. energy: -0.002 local terms energy: -142.783244 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -559.305865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.305865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.532296 (E_RNA) where: Base-Base interactions energy: -410.230 where: short stacking energy: -159.960 Base-Backbone interact. energy: -0.184 local terms energy: -149.117502 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -50.181 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: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -539.231699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.231699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.726185 (E_RNA) where: Base-Base interactions energy: -402.695 where: short stacking energy: -151.120 Base-Backbone interact. energy: -0.366 local terms energy: -136.665408 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -47.493 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: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -541.329168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.329168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.718306 (E_RNA) where: Base-Base interactions energy: -404.080 where: short stacking energy: -154.446 Base-Backbone interact. energy: -0.002 local terms energy: -137.635849 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -46.342 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: 261 Temperature: 1.350000 Total energy: -460.918916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.918916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.069274 (E_RNA) where: Base-Base interactions energy: -341.050 where: short stacking energy: -124.182 Base-Backbone interact. energy: -0.348 local terms energy: -122.670700 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -609.597863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.597863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.668593 (E_RNA) where: Base-Base interactions energy: -435.448 where: short stacking energy: -167.975 Base-Backbone interact. energy: -0.000 local terms energy: -174.219754 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -592.455796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.455796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.735949 (E_RNA) where: Base-Base interactions energy: -432.506 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.001 local terms energy: -160.228879 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -49.081 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: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -589.583133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.583133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.824166 (E_RNA) where: Base-Base interactions energy: -431.181 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.001 local terms energy: -158.642377 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -50.301 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: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -574.920852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.920852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.305181 (E_RNA) where: Base-Base interactions energy: -414.190 where: short stacking energy: -154.458 Base-Backbone interact. energy: 0.324 local terms energy: -161.438502 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -49.954 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: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -552.957666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.957666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.417241 (E_RNA) where: Base-Base interactions energy: -412.343 where: short stacking energy: -157.888 Base-Backbone interact. energy: -0.135 local terms energy: -140.939703 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -557.906272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.906272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.564644 (E_RNA) where: Base-Base interactions energy: -410.259 where: short stacking energy: -158.502 Base-Backbone interact. energy: -0.173 local terms energy: -148.132833 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -49.091 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: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -559.535084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.535084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.907527 (E_RNA) where: Base-Base interactions energy: -409.080 where: short stacking energy: -154.947 Base-Backbone interact. energy: -0.002 local terms energy: -151.510328 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -554.457915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.457915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.566732 (E_RNA) where: Base-Base interactions energy: -410.808 where: short stacking energy: -155.311 Base-Backbone interact. energy: -0.003 local terms energy: -143.755933 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -47.058 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: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -535.183879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.183879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.004182 (E_RNA) where: Base-Base interactions energy: -394.653 where: short stacking energy: -147.580 Base-Backbone interact. energy: -0.122 local terms energy: -141.228288 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -470.412321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.412321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.326035 (E_RNA) where: Base-Base interactions energy: -347.964 where: short stacking energy: -120.678 Base-Backbone interact. energy: 0.270 local terms energy: -123.632017 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -600.820334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.820334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.142863 (E_RNA) where: Base-Base interactions energy: -435.723 where: short stacking energy: -168.263 Base-Backbone interact. energy: -0.001 local terms energy: -165.419264 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -592.527481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.527481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.632681 (E_RNA) where: Base-Base interactions energy: -433.335 where: short stacking energy: -164.009 Base-Backbone interact. energy: -0.001 local terms energy: -159.296297 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -577.703608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.703608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.044154 (E_RNA) where: Base-Base interactions energy: -419.997 where: short stacking energy: -157.325 Base-Backbone interact. energy: -0.000 local terms energy: -158.047208 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -557.924138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.924138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.074296 (E_RNA) where: Base-Base interactions energy: -422.842 where: short stacking energy: -156.424 Base-Backbone interact. energy: -0.213 local terms energy: -135.019708 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -47.650 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: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -560.922228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.922228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.417378 (E_RNA) where: Base-Base interactions energy: -402.659 where: short stacking energy: -151.772 Base-Backbone interact. energy: -0.001 local terms energy: -159.135237 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -560.529794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.529794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.954701 (E_RNA) where: Base-Base interactions energy: -405.345 where: short stacking energy: -154.987 Base-Backbone interact. energy: -0.000 local terms energy: -157.665666 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -551.426978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.426978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.181236 (E_RNA) where: Base-Base interactions energy: -405.630 where: short stacking energy: -156.811 Base-Backbone interact. energy: -0.015 local terms energy: -146.536771 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -549.655732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.655732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.809617 (E_RNA) where: Base-Base interactions energy: -400.326 where: short stacking energy: -147.632 Base-Backbone interact. energy: -0.295 local terms energy: -149.188830 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -49.927 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: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -542.245726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.245726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.595563 (E_RNA) where: Base-Base interactions energy: -403.289 where: short stacking energy: -154.366 Base-Backbone interact. energy: -0.004 local terms energy: -139.302143 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -47.854 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: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -459.933935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.933935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.648280 (E_RNA) where: Base-Base interactions energy: -334.943 where: short stacking energy: -125.567 Base-Backbone interact. energy: -1.000 local terms energy: -126.705280 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -609.030107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.030107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.276015 (E_RNA) where: Base-Base interactions energy: -444.220 where: short stacking energy: -168.688 Base-Backbone interact. energy: -0.000 local terms energy: -165.055711 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -51.241 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: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -581.990841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.990841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.110372 (E_RNA) where: Base-Base interactions energy: -429.261 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.001 local terms energy: -152.848744 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -571.721560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.721560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.283429 (E_RNA) where: Base-Base interactions energy: -415.952 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.000 local terms energy: -156.331426 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -48.575 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: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -571.605594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.605594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.928031 (E_RNA) where: Base-Base interactions energy: -415.570 where: short stacking energy: -159.059 Base-Backbone interact. energy: -0.002 local terms energy: -156.356293 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -48.445 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: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -569.199039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.199039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.602314 (E_RNA) where: Base-Base interactions energy: -408.950 where: short stacking energy: -151.042 Base-Backbone interact. energy: -0.002 local terms energy: -161.789513 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -561.502665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.502665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.673953 (E_RNA) where: Base-Base interactions energy: -409.265 where: short stacking energy: -155.793 Base-Backbone interact. energy: -0.031 local terms energy: -153.377339 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -547.791651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.791651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.344939 (E_RNA) where: Base-Base interactions energy: -404.515 where: short stacking energy: -153.627 Base-Backbone interact. energy: 1.150 local terms energy: -144.980330 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -546.686260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.686260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.070998 (E_RNA) where: Base-Base interactions energy: -411.703 where: short stacking energy: -159.225 Base-Backbone interact. energy: -0.042 local terms energy: -135.325797 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -48.042 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: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -537.197999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.197999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.759358 (E_RNA) where: Base-Base interactions energy: -396.734 where: short stacking energy: -144.864 Base-Backbone interact. energy: -0.003 local terms energy: -141.022096 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -436.958083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.958083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.511869 (E_RNA) where: Base-Base interactions energy: -323.354 where: short stacking energy: -121.664 Base-Backbone interact. energy: 1.419 local terms energy: -119.577406 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -594.294507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.294507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.545005 (E_RNA) where: Base-Base interactions energy: -429.241 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.001 local terms energy: -165.302612 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -593.111894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.111894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.412801 (E_RNA) where: Base-Base interactions energy: -435.253 where: short stacking energy: -169.567 Base-Backbone interact. energy: -0.004 local terms energy: -158.155676 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -578.746525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.746525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.826651 (E_RNA) where: Base-Base interactions energy: -424.906 where: short stacking energy: -161.527 Base-Backbone interact. energy: -0.001 local terms energy: -153.919340 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -579.800235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.800235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.294952 (E_RNA) where: Base-Base interactions energy: -428.193 where: short stacking energy: -165.662 Base-Backbone interact. energy: 0.435 local terms energy: -152.536452 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -567.989049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.989049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.565968 (E_RNA) where: Base-Base interactions energy: -415.646 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.240 local terms energy: -152.693257 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -546.110789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.110789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.553003 (E_RNA) where: Base-Base interactions energy: -405.068 where: short stacking energy: -151.813 Base-Backbone interact. energy: -0.005 local terms energy: -141.479100 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -46.784 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: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -548.843982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.843982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.137885 (E_RNA) where: Base-Base interactions energy: -405.333 where: short stacking energy: -154.497 Base-Backbone interact. energy: -0.014 local terms energy: -143.791186 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -552.058208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.058208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.593433 (E_RNA) where: Base-Base interactions energy: -401.383 where: short stacking energy: -152.418 Base-Backbone interact. energy: -0.008 local terms energy: -151.202145 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -48.499 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: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -542.365324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.365324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.824063 (E_RNA) where: Base-Base interactions energy: -398.988 where: short stacking energy: -153.741 Base-Backbone interact. energy: -0.033 local terms energy: -143.802653 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -465.378747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.378747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.757045 (E_RNA) where: Base-Base interactions energy: -346.198 where: short stacking energy: -130.181 Base-Backbone interact. energy: -0.366 local terms energy: -121.193393 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -592.884976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.884976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.094219 (E_RNA) where: Base-Base interactions energy: -424.745 where: short stacking energy: -162.508 Base-Backbone interact. energy: -0.293 local terms energy: -168.056145 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -49.534 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: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -582.596023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.596023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.947944 (E_RNA) where: Base-Base interactions energy: -419.438 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.022 local terms energy: -163.487468 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -588.021576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.021576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.387409 (E_RNA) where: Base-Base interactions energy: -425.954 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.000 local terms energy: -163.367738 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -572.659984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.659984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.907921 (E_RNA) where: Base-Base interactions energy: -421.875 where: short stacking energy: -162.513 Base-Backbone interact. energy: -0.002 local terms energy: -151.031486 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -592.070715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.070715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.439469 (E_RNA) where: Base-Base interactions energy: -431.303 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.000 local terms energy: -161.136773 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -559.139648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.139648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.435714 (E_RNA) where: Base-Base interactions energy: -410.488 where: short stacking energy: -155.895 Base-Backbone interact. energy: -0.001 local terms energy: -148.946941 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -557.742218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.742218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.058429 (E_RNA) where: Base-Base interactions energy: -414.009 where: short stacking energy: -152.675 Base-Backbone interact. energy: -0.003 local terms energy: -144.046439 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -558.637121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.637121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.883799 (E_RNA) where: Base-Base interactions energy: -405.307 where: short stacking energy: -156.464 Base-Backbone interact. energy: -0.002 local terms energy: -153.575507 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -486.585482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.585482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.586665 (E_RNA) where: Base-Base interactions energy: -369.210 where: short stacking energy: -137.371 Base-Backbone interact. energy: -0.871 local terms energy: -118.506532 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -10.639 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -39.440 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: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -527.766124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.766124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.236973 (E_RNA) where: Base-Base interactions energy: -385.337 where: short stacking energy: -137.607 Base-Backbone interact. energy: -0.004 local terms energy: -142.896051 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -47.195 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: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -606.549098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.549098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.711743 (E_RNA) where: Base-Base interactions energy: -433.742 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.000 local terms energy: -172.969928 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -586.923744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.923744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.421864 (E_RNA) where: Base-Base interactions energy: -426.791 where: short stacking energy: -161.607 Base-Backbone interact. energy: -0.001 local terms energy: -161.513804 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -588.917084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.917084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.981479 (E_RNA) where: Base-Base interactions energy: -427.600 where: short stacking energy: -160.435 Base-Backbone interact. energy: -0.000 local terms energy: -161.380927 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -570.736872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.736872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.154512 (E_RNA) where: Base-Base interactions energy: -418.457 where: short stacking energy: -157.740 Base-Backbone interact. energy: -0.001 local terms energy: -152.696186 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -49.113 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: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -570.468399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.468399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.786125 (E_RNA) where: Base-Base interactions energy: -415.696 where: short stacking energy: -156.624 Base-Backbone interact. energy: 2.237 local terms energy: -157.327401 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -555.364049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.364049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.807475 (E_RNA) where: Base-Base interactions energy: -408.768 where: short stacking energy: -154.081 Base-Backbone interact. energy: -0.010 local terms energy: -147.028751 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -551.492940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.492940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.797921 (E_RNA) where: Base-Base interactions energy: -402.207 where: short stacking energy: -152.272 Base-Backbone interact. energy: -0.007 local terms energy: -149.583658 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -549.967577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.967577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.256950 (E_RNA) where: Base-Base interactions energy: -408.788 where: short stacking energy: -153.987 Base-Backbone interact. energy: -0.000 local terms energy: -141.468809 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -481.726539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.726539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.185855 (E_RNA) where: Base-Base interactions energy: -349.854 where: short stacking energy: -131.293 Base-Backbone interact. energy: 1.220 local terms energy: -134.552234 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -32.580 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: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -551.802192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.802192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.967903 (E_RNA) where: Base-Base interactions energy: -398.915 where: short stacking energy: -147.109 Base-Backbone interact. energy: -0.003 local terms energy: -153.049621 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.260 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: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -598.300147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.300147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.512552 (E_RNA) where: Base-Base interactions energy: -429.335 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.122 local terms energy: -169.055490 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -590.495917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.495917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.606033 (E_RNA) where: Base-Base interactions energy: -432.419 where: short stacking energy: -170.259 Base-Backbone interact. energy: -0.172 local terms energy: -158.014255 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -51.410 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: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -577.961259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.961259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.192604 (E_RNA) where: Base-Base interactions energy: -429.229 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.001 local terms energy: -148.962479 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -47.064 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: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -590.304313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.304313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.692872 (E_RNA) where: Base-Base interactions energy: -426.603 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.001 local terms energy: -165.187791 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -558.266539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.266539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.095930 (E_RNA) where: Base-Base interactions energy: -413.715 where: short stacking energy: -154.103 Base-Backbone interact. energy: -0.014 local terms energy: -145.367496 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -569.493079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.493079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.045040 (E_RNA) where: Base-Base interactions energy: -415.357 where: short stacking energy: -158.368 Base-Backbone interact. energy: -0.208 local terms energy: -154.480262 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -47.931 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: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -561.246786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.246786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.417026 (E_RNA) where: Base-Base interactions energy: -419.646 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.005 local terms energy: -141.765572 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -539.360748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.360748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.837684 (E_RNA) where: Base-Base interactions energy: -396.671 where: short stacking energy: -147.722 Base-Backbone interact. energy: -0.414 local terms energy: -142.752356 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -47.330 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: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -543.450993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.450993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.217391 (E_RNA) where: Base-Base interactions energy: -403.785 where: short stacking energy: -150.642 Base-Backbone interact. energy: -0.003 local terms energy: -140.429079 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -481.232442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.232442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.270460 (E_RNA) where: Base-Base interactions energy: -355.269 where: short stacking energy: -128.748 Base-Backbone interact. energy: 4.734 local terms energy: -131.735516 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -597.477069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.477069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.598050 (E_RNA) where: Base-Base interactions energy: -430.351 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.001 local terms energy: -167.245809 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -48.322 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: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -591.309567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.309567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.551101 (E_RNA) where: Base-Base interactions energy: -422.758 where: short stacking energy: -162.817 Base-Backbone interact. energy: -0.001 local terms energy: -168.792072 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -570.075579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.075579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.176035 (E_RNA) where: Base-Base interactions energy: -416.808 where: short stacking energy: -160.215 Base-Backbone interact. energy: -0.004 local terms energy: -153.363970 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -576.476514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.476514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.615166 (E_RNA) where: Base-Base interactions energy: -423.640 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.219 local terms energy: -152.756574 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -577.286859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.286859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.542234 (E_RNA) where: Base-Base interactions energy: -417.663 where: short stacking energy: -158.797 Base-Backbone interact. energy: -0.001 local terms energy: -159.878961 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -565.238142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.238142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.440372 (E_RNA) where: Base-Base interactions energy: -404.611 where: short stacking energy: -148.035 Base-Backbone interact. energy: -0.001 local terms energy: -160.828234 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -48.925 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: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -549.598025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.598025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.121107 (E_RNA) where: Base-Base interactions energy: -400.876 where: short stacking energy: -149.513 Base-Backbone interact. energy: -0.013 local terms energy: -149.231944 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -545.670002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.670002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.304327 (E_RNA) where: Base-Base interactions energy: -394.805 where: short stacking energy: -148.110 Base-Backbone interact. energy: -0.301 local terms energy: -151.198393 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -543.351697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.351697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.912420 (E_RNA) where: Base-Base interactions energy: -408.381 where: short stacking energy: -152.416 Base-Backbone interact. energy: -0.002 local terms energy: -135.529314 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -459.003683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.003683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.595680 (E_RNA) where: Base-Base interactions energy: -336.765 where: short stacking energy: -123.411 Base-Backbone interact. energy: 0.490 local terms energy: -128.320921 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 5.592 (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: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -599.031377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.031377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.107358 (E_RNA) where: Base-Base interactions energy: -436.361 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.000 local terms energy: -162.745694 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -584.764701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.764701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.807254 (E_RNA) where: Base-Base interactions energy: -424.121 where: short stacking energy: -158.140 Base-Backbone interact. energy: -0.001 local terms energy: -160.685224 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -576.555013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.555013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.007372 (E_RNA) where: Base-Base interactions energy: -420.054 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.042 local terms energy: -156.988301 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -573.897290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.897290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.632510 (E_RNA) where: Base-Base interactions energy: -419.617 where: short stacking energy: -162.478 Base-Backbone interact. energy: -0.004 local terms energy: -155.011095 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -567.788322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.788322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.141600 (E_RNA) where: Base-Base interactions energy: -417.397 where: short stacking energy: -155.564 Base-Backbone interact. energy: -0.628 local terms energy: -150.116625 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -562.785671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.785671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.951551 (E_RNA) where: Base-Base interactions energy: -412.873 where: short stacking energy: -156.438 Base-Backbone interact. energy: -0.002 local terms energy: -150.077126 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -546.813334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.813334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.140906 (E_RNA) where: Base-Base interactions energy: -396.842 where: short stacking energy: -145.219 Base-Backbone interact. energy: -0.014 local terms energy: -150.284360 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -46.872 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: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -550.849573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.849573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.350954 (E_RNA) where: Base-Base interactions energy: -412.927 where: short stacking energy: -154.655 Base-Backbone interact. energy: -0.021 local terms energy: -138.782637 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -525.342129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.342129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.556372 (E_RNA) where: Base-Base interactions energy: -401.836 where: short stacking energy: -143.521 Base-Backbone interact. energy: -0.045 local terms energy: -124.020818 where: bonds (distance) C4'-P energy: -9.053 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -434.507713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.507713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.996317 (E_RNA) where: Base-Base interactions energy: -320.750 where: short stacking energy: -106.978 Base-Backbone interact. energy: 0.787 local terms energy: -118.032992 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -29.043 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -597.505641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.505641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.704846 (E_RNA) where: Base-Base interactions energy: -430.367 where: short stacking energy: -169.548 Base-Backbone interact. energy: -0.001 local terms energy: -167.337444 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -590.263051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.263051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.635958 (E_RNA) where: Base-Base interactions energy: -433.717 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.041 local terms energy: -156.877372 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -51.936 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: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -580.214488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.214488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.557005 (E_RNA) where: Base-Base interactions energy: -428.164 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.001 local terms energy: -152.391555 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -574.366846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.366846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.542621 (E_RNA) where: Base-Base interactions energy: -418.544 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.002 local terms energy: -155.996735 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -49.193 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: 271 Temperature: 1.100000 Total energy: -570.142462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.142462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.056472 (E_RNA) where: Base-Base interactions energy: -414.146 where: short stacking energy: -156.577 Base-Backbone interact. energy: -0.001 local terms energy: -156.909722 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -554.175514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.175514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.657713 (E_RNA) where: Base-Base interactions energy: -406.726 where: short stacking energy: -152.815 Base-Backbone interact. energy: -0.002 local terms energy: -149.820349 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.891 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -556.170848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.170848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.961261 (E_RNA) where: Base-Base interactions energy: -402.319 where: short stacking energy: -156.059 Base-Backbone interact. energy: -0.001 local terms energy: -154.641253 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -48.994 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: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -538.530824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.530824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.121017 (E_RNA) where: Base-Base interactions energy: -398.450 where: short stacking energy: -152.777 Base-Backbone interact. energy: -0.630 local terms energy: -140.152734 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -535.238394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.238394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.759692 (E_RNA) where: Base-Base interactions energy: -379.988 where: short stacking energy: -140.520 Base-Backbone interact. energy: -0.015 local terms energy: -155.756782 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -472.568289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.568289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.595118 (E_RNA) where: Base-Base interactions energy: -354.404 where: short stacking energy: -121.750 Base-Backbone interact. energy: 0.224 local terms energy: -120.415086 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -594.719553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.719553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.846708 (E_RNA) where: Base-Base interactions energy: -429.523 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.005 local terms energy: -165.318326 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -50.210 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: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -594.671899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.671899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.751336 (E_RNA) where: Base-Base interactions energy: -428.163 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.000 local terms energy: -166.587779 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -49.889 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: 272 Temperature: 1.000000 Total energy: -580.859129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.859129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.144505 (E_RNA) where: Base-Base interactions energy: -428.276 where: short stacking energy: -167.975 Base-Backbone interact. energy: -0.002 local terms energy: -152.866904 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -50.304 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: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -579.720386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.720386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.920739 (E_RNA) where: Base-Base interactions energy: -426.626 where: short stacking energy: -161.458 Base-Backbone interact. energy: 0.339 local terms energy: -153.633563 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -578.260655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.260655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.481320 (E_RNA) where: Base-Base interactions energy: -417.547 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.001 local terms energy: -160.932413 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -46.890 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: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -572.021584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.021584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.340718 (E_RNA) where: Base-Base interactions energy: -415.008 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.002 local terms energy: -157.330688 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -49.355 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: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -546.126792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.126792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.292597 (E_RNA) where: Base-Base interactions energy: -407.985 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.073 local terms energy: -138.234246 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -46.612 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: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -558.131348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.131348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.267779 (E_RNA) where: Base-Base interactions energy: -414.452 where: short stacking energy: -159.271 Base-Backbone interact. energy: -0.000 local terms energy: -143.815604 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -49.356 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: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -541.604223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.604223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.827110 (E_RNA) where: Base-Base interactions energy: -405.425 where: short stacking energy: -147.172 Base-Backbone interact. energy: 0.304 local terms energy: -136.705634 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -47.028 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: 272 Temperature: 1.350000 Total energy: -465.582647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.582647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.426684 (E_RNA) where: Base-Base interactions energy: -351.827 where: short stacking energy: -128.622 Base-Backbone interact. energy: 0.287 local terms energy: -116.887025 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 2.844 (S_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: 273 Temperature: 0.900000 Total energy: -597.359174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.359174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.501023 (E_RNA) where: Base-Base interactions energy: -431.309 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.003 local terms energy: -166.189779 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -50.176 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: 273 Temperature: 0.950000 Total energy: -587.234180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.234180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.420009 (E_RNA) where: Base-Base interactions energy: -428.215 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.001 local terms energy: -159.204204 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -50.455 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: 273 Temperature: 1.000000 Total energy: -589.086171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.086171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.420018 (E_RNA) where: Base-Base interactions energy: -428.943 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.000 local terms energy: -160.990878 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -580.949673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.949673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.227312 (E_RNA) where: Base-Base interactions energy: -429.554 where: short stacking energy: -166.431 Base-Backbone interact. energy: -0.001 local terms energy: -151.671859 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -571.252618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.252618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.520802 (E_RNA) where: Base-Base interactions energy: -417.850 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.000 local terms energy: -153.670499 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -49.081 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: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -574.514031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.514031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.259186 (E_RNA) where: Base-Base interactions energy: -417.410 where: short stacking energy: -158.612 Base-Backbone interact. energy: -0.002 local terms energy: -157.847500 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -49.385 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: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -542.191085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.191085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.516409 (E_RNA) where: Base-Base interactions energy: -399.641 where: short stacking energy: -154.141 Base-Backbone interact. energy: -0.017 local terms energy: -142.858278 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -46.557 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: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -546.071970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.071970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.362522 (E_RNA) where: Base-Base interactions energy: -407.336 where: short stacking energy: -158.399 Base-Backbone interact. energy: -0.001 local terms energy: -139.025544 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -49.843 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: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -528.690778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.690778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.221361 (E_RNA) where: Base-Base interactions energy: -393.063 where: short stacking energy: -146.212 Base-Backbone interact. energy: -0.002 local terms energy: -136.156895 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -46.669 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: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -463.272819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.272819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.314474 (E_RNA) where: Base-Base interactions energy: -333.444 where: short stacking energy: -123.016 Base-Backbone interact. energy: 0.082 local terms energy: -131.952590 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -592.918018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.918018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.211664 (E_RNA) where: Base-Base interactions energy: -429.805 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.004 local terms energy: -163.402496 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -51.550 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: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -592.390801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.390801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.723192 (E_RNA) where: Base-Base interactions energy: -425.537 where: short stacking energy: -164.427 Base-Backbone interact. energy: -0.001 local terms energy: -167.185735 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -51.191 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: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -585.653878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.653878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.812796 (E_RNA) where: Base-Base interactions energy: -424.280 where: short stacking energy: -160.660 Base-Backbone interact. energy: -0.000 local terms energy: -162.288817 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -583.060691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.060691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.215562 (E_RNA) where: Base-Base interactions energy: -427.694 where: short stacking energy: -160.507 Base-Backbone interact. energy: -0.001 local terms energy: -155.618956 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -564.869820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.869820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.021432 (E_RNA) where: Base-Base interactions energy: -409.627 where: short stacking energy: -154.209 Base-Backbone interact. energy: -0.575 local terms energy: -154.819237 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -564.562340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.562340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.160952 (E_RNA) where: Base-Base interactions energy: -413.401 where: short stacking energy: -153.949 Base-Backbone interact. energy: -0.001 local terms energy: -151.758459 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -558.385037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.385037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.464371 (E_RNA) where: Base-Base interactions energy: -408.424 where: short stacking energy: -157.830 Base-Backbone interact. energy: -0.001 local terms energy: -150.040339 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -49.360 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: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -548.813700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.813700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.261464 (E_RNA) where: Base-Base interactions energy: -407.050 where: short stacking energy: -157.095 Base-Backbone interact. energy: -0.003 local terms energy: -142.244320 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -534.863767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.863767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.501882 (E_RNA) where: Base-Base interactions energy: -393.184 where: short stacking energy: -151.720 Base-Backbone interact. energy: -0.124 local terms energy: -142.193788 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -482.868991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.868991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.019388 (E_RNA) where: Base-Base interactions energy: -358.829 where: short stacking energy: -135.027 Base-Backbone interact. energy: -0.221 local terms energy: -125.969296 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -598.282530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.282530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.298593 (E_RNA) where: Base-Base interactions energy: -431.591 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.001 local terms energy: -166.706351 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -52.807 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: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -593.839757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.839757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.218603 (E_RNA) where: Base-Base interactions energy: -420.417 where: short stacking energy: -157.341 Base-Backbone interact. energy: -0.009 local terms energy: -173.793128 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -583.004967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.004967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.180940 (E_RNA) where: Base-Base interactions energy: -429.983 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.001 local terms energy: -153.196912 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -51.167 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: 275 Temperature: 1.050000 Total energy: -578.777441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.777441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.896873 (E_RNA) where: Base-Base interactions energy: -420.213 where: short stacking energy: -155.310 Base-Backbone interact. energy: -0.001 local terms energy: -158.682601 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -573.153934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.153934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.466153 (E_RNA) where: Base-Base interactions energy: -410.932 where: short stacking energy: -153.173 Base-Backbone interact. energy: -0.004 local terms energy: -162.529857 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -552.354023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.354023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.423378 (E_RNA) where: Base-Base interactions energy: -411.014 where: short stacking energy: -158.198 Base-Backbone interact. energy: -0.126 local terms energy: -141.283701 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -47.603 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: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -555.056359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.056359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.369391 (E_RNA) where: Base-Base interactions energy: -413.758 where: short stacking energy: -156.498 Base-Backbone interact. energy: -0.002 local terms energy: -142.983500 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -542.509466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.509466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.963687 (E_RNA) where: Base-Base interactions energy: -393.816 where: short stacking energy: -149.509 Base-Backbone interact. energy: -0.002 local terms energy: -149.145599 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -547.844875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.844875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.239220 (E_RNA) where: Base-Base interactions energy: -403.432 where: short stacking energy: -155.926 Base-Backbone interact. energy: -0.002 local terms energy: -144.805644 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -469.299847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.299847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.612001 (E_RNA) where: Base-Base interactions energy: -341.249 where: short stacking energy: -125.448 Base-Backbone interact. energy: -1.020 local terms energy: -132.342988 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -36.647 Dist. restrs. and SS energy: 5.312 (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: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -596.279647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.279647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.724474 (E_RNA) where: Base-Base interactions energy: -436.780 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.001 local terms energy: -159.943153 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -49.825 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: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -593.827596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.827596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.068949 (E_RNA) where: Base-Base interactions energy: -427.615 where: short stacking energy: -165.007 Base-Backbone interact. energy: -0.000 local terms energy: -166.453786 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -50.905 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: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -589.818099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.818099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.915080 (E_RNA) where: Base-Base interactions energy: -422.556 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.001 local terms energy: -167.358561 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -576.380977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.380977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.578863 (E_RNA) where: Base-Base interactions energy: -411.552 where: short stacking energy: -150.963 Base-Backbone interact. energy: -0.000 local terms energy: -165.026935 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -51.451 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: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -560.919747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.919747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.129839 (E_RNA) where: Base-Base interactions energy: -406.031 where: short stacking energy: -147.593 Base-Backbone interact. energy: -0.003 local terms energy: -155.096493 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -562.886154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.886154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.137118 (E_RNA) where: Base-Base interactions energy: -407.949 where: short stacking energy: -153.980 Base-Backbone interact. energy: -0.037 local terms energy: -155.151551 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -47.152 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: 276 Temperature: 1.200000 Total energy: -564.437464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.437464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.797672 (E_RNA) where: Base-Base interactions energy: -416.340 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.051 local terms energy: -148.407011 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -50.347 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: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -561.540862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.540862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.750351 (E_RNA) where: Base-Base interactions energy: -415.113 where: short stacking energy: -156.117 Base-Backbone interact. energy: -0.049 local terms energy: -146.588169 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -49.743 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: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -529.345303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.345303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.023561 (E_RNA) where: Base-Base interactions energy: -387.678 where: short stacking energy: -151.971 Base-Backbone interact. energy: -0.003 local terms energy: -143.343141 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -46.724 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: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -471.729435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.729435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.217366 (E_RNA) where: Base-Base interactions energy: -366.801 where: short stacking energy: -129.460 Base-Backbone interact. energy: -0.058 local terms energy: -105.358406 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -5.983 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -40.266 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: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -598.597343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.597343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.784525 (E_RNA) where: Base-Base interactions energy: -430.309 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.001 local terms energy: -168.475148 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -590.206779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.206779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.436872 (E_RNA) where: Base-Base interactions energy: -430.612 where: short stacking energy: -165.843 Base-Backbone interact. energy: -0.002 local terms energy: -159.823265 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -581.438492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.438492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.758608 (E_RNA) where: Base-Base interactions energy: -414.679 where: short stacking energy: -159.876 Base-Backbone interact. energy: -0.000 local terms energy: -167.079221 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -570.355253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.355253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.499793 (E_RNA) where: Base-Base interactions energy: -420.844 where: short stacking energy: -160.541 Base-Backbone interact. energy: -0.004 local terms energy: -149.652631 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -49.510 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: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -574.593982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.593982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.621582 (E_RNA) where: Base-Base interactions energy: -420.717 where: short stacking energy: -156.852 Base-Backbone interact. energy: -0.002 local terms energy: -153.902270 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -576.182515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.182515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.476503 (E_RNA) where: Base-Base interactions energy: -418.695 where: short stacking energy: -163.050 Base-Backbone interact. energy: -0.001 local terms energy: -157.780624 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -51.467 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: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -555.993385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.993385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.874310 (E_RNA) where: Base-Base interactions energy: -413.475 where: short stacking energy: -158.094 Base-Backbone interact. energy: -0.461 local terms energy: -144.910090 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.971 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -557.713617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.713617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.073202 (E_RNA) where: Base-Base interactions energy: -402.389 where: short stacking energy: -155.255 Base-Backbone interact. energy: -0.006 local terms energy: -155.678099 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -50.480 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: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -535.932036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.932036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.778936 (E_RNA) where: Base-Base interactions energy: -393.228 where: short stacking energy: -154.771 Base-Backbone interact. energy: -0.004 local terms energy: -143.547419 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -434.448989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.448989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.680374 (E_RNA) where: Base-Base interactions energy: -308.099 where: short stacking energy: -117.983 Base-Backbone interact. energy: -0.570 local terms energy: -138.011832 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 12.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -603.375460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.375460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.433894 (E_RNA) where: Base-Base interactions energy: -433.954 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.301 local terms energy: -169.178102 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -588.234337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.234337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.469370 (E_RNA) where: Base-Base interactions energy: -422.532 where: short stacking energy: -160.308 Base-Backbone interact. energy: -0.013 local terms energy: -165.924421 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -49.478 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: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -585.400752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.400752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.473777 (E_RNA) where: Base-Base interactions energy: -423.222 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.002 local terms energy: -162.250098 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -575.182037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.182037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.450252 (E_RNA) where: Base-Base interactions energy: -422.717 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.045 local terms energy: -152.901928 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -582.722600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.722600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.830588 (E_RNA) where: Base-Base interactions energy: -416.286 where: short stacking energy: -159.528 Base-Backbone interact. energy: -0.005 local terms energy: -166.540083 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -49.656 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: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -568.779677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.779677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.124061 (E_RNA) where: Base-Base interactions energy: -423.166 where: short stacking energy: -160.531 Base-Backbone interact. energy: -0.002 local terms energy: -145.955899 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -49.150 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: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -566.197948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.197948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.498734 (E_RNA) where: Base-Base interactions energy: -405.638 where: short stacking energy: -155.255 Base-Backbone interact. energy: -0.003 local terms energy: -160.857723 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -52.082 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: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -546.884542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.884542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.538134 (E_RNA) where: Base-Base interactions energy: -408.296 where: short stacking energy: -155.590 Base-Backbone interact. energy: -0.011 local terms energy: -141.043701 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -454.186377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.186377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.787123 (E_RNA) where: Base-Base interactions energy: -338.738 where: short stacking energy: -122.033 Base-Backbone interact. energy: 0.393 local terms energy: -120.442683 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 4.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -528.109629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.109629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.325107 (E_RNA) where: Base-Base interactions energy: -391.330 where: short stacking energy: -146.422 Base-Backbone interact. energy: -0.013 local terms energy: -136.982160 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -46.848 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: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -600.540423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.540423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.752363 (E_RNA) where: Base-Base interactions energy: -434.438 where: short stacking energy: -168.724 Base-Backbone interact. energy: -0.003 local terms energy: -166.310586 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -591.845116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.845116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.935916 (E_RNA) where: Base-Base interactions energy: -429.634 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.041 local terms energy: -162.260789 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -586.380759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.380759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.656127 (E_RNA) where: Base-Base interactions energy: -422.643 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.001 local terms energy: -164.012669 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -578.511737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.511737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.019109 (E_RNA) where: Base-Base interactions energy: -420.789 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.010 local terms energy: -158.219370 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -49.759 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: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -564.852851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.852851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.927434 (E_RNA) where: Base-Base interactions energy: -414.065 where: short stacking energy: -157.095 Base-Backbone interact. energy: -0.017 local terms energy: -150.845908 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -568.839286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.839286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.154579 (E_RNA) where: Base-Base interactions energy: -420.300 where: short stacking energy: -156.321 Base-Backbone interact. energy: -0.003 local terms energy: -148.852238 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -49.861 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: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -562.579936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.579936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.695028 (E_RNA) where: Base-Base interactions energy: -416.138 where: short stacking energy: -157.411 Base-Backbone interact. energy: -0.001 local terms energy: -146.930627 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -538.717365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.717365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.999790 (E_RNA) where: Base-Base interactions energy: -406.225 where: short stacking energy: -152.765 Base-Backbone interact. energy: -0.007 local terms energy: -132.783479 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -469.901972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.901972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.209608 (E_RNA) where: Base-Base interactions energy: -349.412 where: short stacking energy: -137.496 Base-Backbone interact. energy: 0.135 local terms energy: -126.933022 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -540.843120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.843120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.090883 (E_RNA) where: Base-Base interactions energy: -400.036 where: short stacking energy: -153.112 Base-Backbone interact. energy: -0.083 local terms energy: -141.652212 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -597.832599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.832599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.165460 (E_RNA) where: Base-Base interactions energy: -428.836 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.002 local terms energy: -169.327478 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -585.327270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.327270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.390726 (E_RNA) where: Base-Base interactions energy: -417.476 where: short stacking energy: -165.380 Base-Backbone interact. energy: -0.005 local terms energy: -168.471164 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -582.690170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.690170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.863386 (E_RNA) where: Base-Base interactions energy: -428.056 where: short stacking energy: -156.376 Base-Backbone interact. energy: -0.123 local terms energy: -154.732694 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -592.650609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.650609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.317283 (E_RNA) where: Base-Base interactions energy: -421.578 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.001 local terms energy: -171.738576 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -52.980 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: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -569.841520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.841520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.522664 (E_RNA) where: Base-Base interactions energy: -416.101 where: short stacking energy: -156.588 Base-Backbone interact. energy: -0.001 local terms energy: -154.420765 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -564.879450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.879450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.232303 (E_RNA) where: Base-Base interactions energy: -409.995 where: short stacking energy: -153.649 Base-Backbone interact. energy: -0.012 local terms energy: -155.304829 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -553.029923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.029923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.279669 (E_RNA) where: Base-Base interactions energy: -407.361 where: short stacking energy: -156.396 Base-Backbone interact. energy: -0.013 local terms energy: -145.906257 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -540.819945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.819945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.201979 (E_RNA) where: Base-Base interactions energy: -401.080 where: short stacking energy: -152.587 Base-Backbone interact. energy: -0.062 local terms energy: -140.060793 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -47.325 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: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -528.547557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.547557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.300175 (E_RNA) where: Base-Base interactions energy: -401.090 where: short stacking energy: -154.942 Base-Backbone interact. energy: -0.098 local terms energy: -128.112364 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -490.792904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.792904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.613136 (E_RNA) where: Base-Base interactions energy: -360.527 where: short stacking energy: -135.066 Base-Backbone interact. energy: -0.292 local terms energy: -130.794791 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -602.323214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.323214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.532680 (E_RNA) where: Base-Base interactions energy: -438.076 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.043 local terms energy: -164.413265 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -53.171 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: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -587.729584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.729584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.989059 (E_RNA) where: Base-Base interactions energy: -425.842 where: short stacking energy: -165.354 Base-Backbone interact. energy: -0.002 local terms energy: -162.261447 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -590.049022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.049022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.353350 (E_RNA) where: Base-Base interactions energy: -429.768 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.122 local terms energy: -161.066684 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -583.538002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.538002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.728082 (E_RNA) where: Base-Base interactions energy: -415.178 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.003 local terms energy: -168.547280 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -50.223 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: 281 Temperature: 1.100000 Total energy: -581.213352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.213352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.392656 (E_RNA) where: Base-Base interactions energy: -425.616 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.001 local terms energy: -155.775708 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -561.986132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.986132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.193497 (E_RNA) where: Base-Base interactions energy: -407.858 where: short stacking energy: -152.263 Base-Backbone interact. energy: -0.002 local terms energy: -154.692721 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -552.421119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.421119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.608901 (E_RNA) where: Base-Base interactions energy: -400.186 where: short stacking energy: -144.456 Base-Backbone interact. energy: -0.002 local terms energy: -152.420671 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -49.225 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: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -549.043666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.043666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.168952 (E_RNA) where: Base-Base interactions energy: -407.501 where: short stacking energy: -149.804 Base-Backbone interact. energy: -0.003 local terms energy: -141.665355 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -47.861 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: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -528.343859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.343859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.160014 (E_RNA) where: Base-Base interactions energy: -392.091 where: short stacking energy: -148.830 Base-Backbone interact. energy: -0.073 local terms energy: -136.996112 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -49.220 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: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -455.361231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.361231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.915406 (E_RNA) where: Base-Base interactions energy: -335.264 where: short stacking energy: -121.097 Base-Backbone interact. energy: 0.886 local terms energy: -123.538228 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -597.735879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.735879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.982897 (E_RNA) where: Base-Base interactions energy: -423.633 where: short stacking energy: -159.369 Base-Backbone interact. energy: -0.001 local terms energy: -174.348457 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -588.170709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.170709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.340049 (E_RNA) where: Base-Base interactions energy: -425.317 where: short stacking energy: -164.237 Base-Backbone interact. energy: -0.124 local terms energy: -162.898725 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -582.639686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.639686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.733011 (E_RNA) where: Base-Base interactions energy: -420.179 where: short stacking energy: -162.265 Base-Backbone interact. energy: -0.003 local terms energy: -163.384309 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -53.070 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -574.763322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.763322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.903359 (E_RNA) where: Base-Base interactions energy: -416.252 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.004 local terms energy: -159.061428 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -569.718904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.718904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.993607 (E_RNA) where: Base-Base interactions energy: -420.491 where: short stacking energy: -159.077 Base-Backbone interact. energy: -0.000 local terms energy: -149.501845 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -48.028 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: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -556.497538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.497538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.966129 (E_RNA) where: Base-Base interactions energy: -412.875 where: short stacking energy: -160.191 Base-Backbone interact. energy: 0.572 local terms energy: -145.435228 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -543.149467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.149467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.188892 (E_RNA) where: Base-Base interactions energy: -394.961 where: short stacking energy: -149.864 Base-Backbone interact. energy: -0.124 local terms energy: -149.103545 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -51.114 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: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -527.250760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.250760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.479908 (E_RNA) where: Base-Base interactions energy: -386.950 where: short stacking energy: -145.675 Base-Backbone interact. energy: 0.120 local terms energy: -143.258353 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -530.575756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.575756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.788911 (E_RNA) where: Base-Base interactions energy: -388.885 where: short stacking energy: -141.001 Base-Backbone interact. energy: -0.048 local terms energy: -141.855727 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -42.983 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: 282 Temperature: 1.350000 Total energy: -471.680341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.680341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.094735 (E_RNA) where: Base-Base interactions energy: -347.902 where: short stacking energy: -126.800 Base-Backbone interact. energy: 0.925 local terms energy: -126.117688 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -598.426966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.426966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.694613 (E_RNA) where: Base-Base interactions energy: -439.090 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.128 local terms energy: -159.476058 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -51.080 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: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -593.005464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.005464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.353609 (E_RNA) where: Base-Base interactions energy: -428.159 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.000 local terms energy: -168.244725 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -580.459899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.459899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.758448 (E_RNA) where: Base-Base interactions energy: -430.521 where: short stacking energy: -162.316 Base-Backbone interact. energy: -0.004 local terms energy: -151.067562 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -569.628751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.628751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.767264 (E_RNA) where: Base-Base interactions energy: -427.180 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.001 local terms energy: -142.586272 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -579.874650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.874650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.101424 (E_RNA) where: Base-Base interactions energy: -417.298 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.002 local terms energy: -162.801681 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -50.293 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: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -565.494009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.494009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.986910 (E_RNA) where: Base-Base interactions energy: -417.351 where: short stacking energy: -157.961 Base-Backbone interact. energy: -0.123 local terms energy: -148.513049 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -553.050821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.050821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.970849 (E_RNA) where: Base-Base interactions energy: -410.700 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.001 local terms energy: -143.270166 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -527.345889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.345889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.762049 (E_RNA) where: Base-Base interactions energy: -393.493 where: short stacking energy: -144.225 Base-Backbone interact. energy: -0.074 local terms energy: -134.194563 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -46.212 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: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -523.270338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.270338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.534733 (E_RNA) where: Base-Base interactions energy: -396.350 where: short stacking energy: -145.603 Base-Backbone interact. energy: -0.004 local terms energy: -128.239021 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -431.479888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.479888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.654454 (E_RNA) where: Base-Base interactions energy: -313.723 where: short stacking energy: -110.022 Base-Backbone interact. energy: -1.090 local terms energy: -123.842039 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -598.386720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.386720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.664099 (E_RNA) where: Base-Base interactions energy: -431.263 where: short stacking energy: -165.779 Base-Backbone interact. energy: -0.001 local terms energy: -168.849371 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -586.211553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.211553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.399735 (E_RNA) where: Base-Base interactions energy: -428.067 where: short stacking energy: -157.320 Base-Backbone interact. energy: -0.005 local terms energy: -158.327885 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -49.551 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: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -571.733708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.733708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.972795 (E_RNA) where: Base-Base interactions energy: -421.005 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.128 local terms energy: -150.839364 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -49.863 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: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -564.181364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.181364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.341680 (E_RNA) where: Base-Base interactions energy: -414.567 where: short stacking energy: -160.445 Base-Backbone interact. energy: -0.001 local terms energy: -150.196008 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -568.838978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.838978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.224525 (E_RNA) where: Base-Base interactions energy: -417.991 where: short stacking energy: -161.802 Base-Backbone interact. energy: -0.131 local terms energy: -151.865262 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -573.000249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.000249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.337753 (E_RNA) where: Base-Base interactions energy: -416.683 where: short stacking energy: -157.740 Base-Backbone interact. energy: -0.004 local terms energy: -159.641050 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -53.154 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.991 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -533.778289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.778289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.509172 (E_RNA) where: Base-Base interactions energy: -378.827 where: short stacking energy: -135.061 Base-Backbone interact. energy: -0.576 local terms energy: -155.723875 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -547.867140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.867140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.275118 (E_RNA) where: Base-Base interactions energy: -408.343 where: short stacking energy: -153.445 Base-Backbone interact. energy: -0.672 local terms energy: -139.259894 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -547.161637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.161637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.565074 (E_RNA) where: Base-Base interactions energy: -415.032 where: short stacking energy: -158.118 Base-Backbone interact. energy: 1.129 local terms energy: -133.874842 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -461.631156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.631156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.223615 (E_RNA) where: Base-Base interactions energy: -332.602 where: short stacking energy: -124.468 Base-Backbone interact. energy: 0.120 local terms energy: -130.741588 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -32.199 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -590.395051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.395051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.717531 (E_RNA) where: Base-Base interactions energy: -425.471 where: short stacking energy: -166.844 Base-Backbone interact. energy: -0.003 local terms energy: -165.355635 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -581.476711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.476711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.846998 (E_RNA) where: Base-Base interactions energy: -420.676 where: short stacking energy: -153.937 Base-Backbone interact. energy: -0.079 local terms energy: -161.092460 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -48.441 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: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -587.022991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.022991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.306147 (E_RNA) where: Base-Base interactions energy: -428.393 where: short stacking energy: -160.008 Base-Backbone interact. energy: -0.001 local terms energy: -158.911854 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -571.044465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.044465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.242345 (E_RNA) where: Base-Base interactions energy: -421.250 where: short stacking energy: -161.529 Base-Backbone interact. energy: 1.689 local terms energy: -153.555044 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.873 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -571.767465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.767465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.039434 (E_RNA) where: Base-Base interactions energy: -417.891 where: short stacking energy: -157.829 Base-Backbone interact. energy: -0.003 local terms energy: -154.146049 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -48.871 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: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -578.792507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.792507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.032415 (E_RNA) where: Base-Base interactions energy: -421.286 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.010 local terms energy: -158.695279 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -545.319355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.319355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.933432 (E_RNA) where: Base-Base interactions energy: -402.835 where: short stacking energy: -155.110 Base-Backbone interact. energy: -0.128 local terms energy: -143.643521 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -44.832 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -543.363192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.363192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.800636 (E_RNA) where: Base-Base interactions energy: -407.938 where: short stacking energy: -151.725 Base-Backbone interact. energy: -0.002 local terms energy: -136.815624 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -529.087015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.087015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.593026 (E_RNA) where: Base-Base interactions energy: -393.903 where: short stacking energy: -146.329 Base-Backbone interact. energy: -0.001 local terms energy: -135.689466 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -445.060466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.060466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.109319 (E_RNA) where: Base-Base interactions energy: -325.587 where: short stacking energy: -114.001 Base-Backbone interact. energy: -0.196 local terms energy: -121.326555 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -32.460 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -580.927639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.927639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.077028 (E_RNA) where: Base-Base interactions energy: -429.136 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.002 local terms energy: -151.938680 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -586.295457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.295457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.512241 (E_RNA) where: Base-Base interactions energy: -428.060 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.004 local terms energy: -158.448870 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -50.131 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: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -577.190603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.190603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.509212 (E_RNA) where: Base-Base interactions energy: -428.428 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.004 local terms energy: -153.946864 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.869 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -574.729912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.729912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.008761 (E_RNA) where: Base-Base interactions energy: -420.875 where: short stacking energy: -164.590 Base-Backbone interact. energy: -0.002 local terms energy: -154.131735 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -562.990236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.990236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.333154 (E_RNA) where: Base-Base interactions energy: -415.763 where: short stacking energy: -155.546 Base-Backbone interact. energy: -0.002 local terms energy: -147.567609 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -46.641 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: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -554.939158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.939158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.107407 (E_RNA) where: Base-Base interactions energy: -411.979 where: short stacking energy: -157.864 Base-Backbone interact. energy: -0.002 local terms energy: -143.126235 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -48.529 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: 286 Temperature: 1.200000 Total energy: -548.378204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.378204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.886898 (E_RNA) where: Base-Base interactions energy: -414.790 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.042 local terms energy: -134.999158 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -542.285013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.285013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.739263 (E_RNA) where: Base-Base interactions energy: -406.843 where: short stacking energy: -149.501 Base-Backbone interact. energy: -0.010 local terms energy: -136.145173 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -546.680118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.680118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.372679 (E_RNA) where: Base-Base interactions energy: -407.207 where: short stacking energy: -151.084 Base-Backbone interact. energy: -0.868 local terms energy: -139.297201 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -445.885258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.885258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.036848 (E_RNA) where: Base-Base interactions energy: -318.097 where: short stacking energy: -111.965 Base-Backbone interact. energy: 3.042 local terms energy: -132.981849 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -34.441 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -589.054929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.054929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.169219 (E_RNA) where: Base-Base interactions energy: -431.388 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.575 local terms energy: -157.206279 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -582.706333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.706333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.076109 (E_RNA) where: Base-Base interactions energy: -430.616 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.006 local terms energy: -154.768124 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.314 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -589.223548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.223548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.663866 (E_RNA) where: Base-Base interactions energy: -430.793 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.004 local terms energy: -158.866760 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -47.726 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: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -571.341352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.341352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.531403 (E_RNA) where: Base-Base interactions energy: -414.629 where: short stacking energy: -157.247 Base-Backbone interact. energy: -0.123 local terms energy: -156.779822 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -47.981 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: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -572.902625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.902625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.147995 (E_RNA) where: Base-Base interactions energy: -414.434 where: short stacking energy: -157.799 Base-Backbone interact. energy: -0.000 local terms energy: -158.713544 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -552.130321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.130321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.238420 (E_RNA) where: Base-Base interactions energy: -407.689 where: short stacking energy: -153.738 Base-Backbone interact. energy: -0.007 local terms energy: -144.543024 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -48.705 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: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -554.183634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.183634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.416547 (E_RNA) where: Base-Base interactions energy: -413.432 where: short stacking energy: -158.435 Base-Backbone interact. energy: -0.004 local terms energy: -140.981055 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -49.173 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: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -551.503783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.503783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.911576 (E_RNA) where: Base-Base interactions energy: -398.405 where: short stacking energy: -156.350 Base-Backbone interact. energy: -0.000 local terms energy: -153.506303 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -540.140330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.140330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.531183 (E_RNA) where: Base-Base interactions energy: -405.771 where: short stacking energy: -154.476 Base-Backbone interact. energy: -0.028 local terms energy: -135.763030 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -431.657873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.657873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.524214 (E_RNA) where: Base-Base interactions energy: -326.756 where: short stacking energy: -116.225 Base-Backbone interact. energy: -0.009 local terms energy: -111.759632 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 6.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -596.033528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.033528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.239443 (E_RNA) where: Base-Base interactions energy: -438.639 where: short stacking energy: -169.977 Base-Backbone interact. energy: -0.010 local terms energy: -157.590778 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -49.001 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: 288 Temperature: 0.950000 Total energy: -585.606787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.606787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.691900 (E_RNA) where: Base-Base interactions energy: -425.853 where: short stacking energy: -162.544 Base-Backbone interact. energy: 2.327 local terms energy: -165.035801 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.870 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -581.275324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.275324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.646954 (E_RNA) where: Base-Base interactions energy: -420.927 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.001 local terms energy: -160.718706 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -48.955 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: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -575.259200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.259200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.519349 (E_RNA) where: Base-Base interactions energy: -420.363 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.003 local terms energy: -155.153767 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -49.774 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: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -565.957639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.957639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.250207 (E_RNA) where: Base-Base interactions energy: -414.849 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.003 local terms energy: -151.398360 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -49.315 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: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -558.021157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.021157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.425681 (E_RNA) where: Base-Base interactions energy: -412.373 where: short stacking energy: -154.432 Base-Backbone interact. energy: -0.005 local terms energy: -146.047935 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -51.117 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: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -569.017991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.017991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.381637 (E_RNA) where: Base-Base interactions energy: -419.066 where: short stacking energy: -157.078 Base-Backbone interact. energy: -0.001 local terms energy: -150.314198 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -48.617 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: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -548.015690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.015690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.681502 (E_RNA) where: Base-Base interactions energy: -409.418 where: short stacking energy: -153.282 Base-Backbone interact. energy: -0.281 local terms energy: -138.982443 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -536.864030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.864030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.272498 (E_RNA) where: Base-Base interactions energy: -396.157 where: short stacking energy: -150.364 Base-Backbone interact. energy: -0.001 local terms energy: -142.673307 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -461.395135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.395135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.542137 (E_RNA) where: Base-Base interactions energy: -344.529 where: short stacking energy: -125.372 Base-Backbone interact. energy: -0.287 local terms energy: -118.726388 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -37.980 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: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -589.786964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.786964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.988275 (E_RNA) where: Base-Base interactions energy: -427.234 where: short stacking energy: -164.898 Base-Backbone interact. energy: -0.002 local terms energy: -162.804042 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -594.450653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.450653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.658282 (E_RNA) where: Base-Base interactions energy: -430.298 where: short stacking energy: -165.700 Base-Backbone interact. energy: -0.003 local terms energy: -164.357859 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -579.501931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.501931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.759361 (E_RNA) where: Base-Base interactions energy: -419.674 where: short stacking energy: -157.817 Base-Backbone interact. energy: -0.003 local terms energy: -161.914020 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -575.467099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.467099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.963024 (E_RNA) where: Base-Base interactions energy: -419.034 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.123 local terms energy: -156.805903 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -573.879390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.879390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.996476 (E_RNA) where: Base-Base interactions energy: -420.842 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.125 local terms energy: -153.029176 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -51.144 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: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -566.116558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.116558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.220388 (E_RNA) where: Base-Base interactions energy: -415.675 where: short stacking energy: -157.469 Base-Backbone interact. energy: -0.001 local terms energy: -150.544067 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -545.674532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.674532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.395231 (E_RNA) where: Base-Base interactions energy: -400.761 where: short stacking energy: -153.539 Base-Backbone interact. energy: -0.002 local terms energy: -145.632872 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -552.038628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.038628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.166924 (E_RNA) where: Base-Base interactions energy: -405.136 where: short stacking energy: -151.341 Base-Backbone interact. energy: -0.001 local terms energy: -147.218623 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -535.168491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.168491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.608795 (E_RNA) where: Base-Base interactions energy: -402.548 where: short stacking energy: -151.372 Base-Backbone interact. energy: 2.840 local terms energy: -135.900125 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -482.999802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.999802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.526567 (E_RNA) where: Base-Base interactions energy: -352.852 where: short stacking energy: -134.367 Base-Backbone interact. energy: 0.268 local terms energy: -131.942860 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -596.980642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.980642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.137445 (E_RNA) where: Base-Base interactions energy: -433.748 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.000 local terms energy: -163.389023 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -49.125 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: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -592.908584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.908584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.222886 (E_RNA) where: Base-Base interactions energy: -420.731 where: short stacking energy: -163.291 Base-Backbone interact. energy: -0.001 local terms energy: -173.064775 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -580.507559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.507559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.756000 (E_RNA) where: Base-Base interactions energy: -428.655 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.043 local terms energy: -152.846560 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -570.161212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.161212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.306743 (E_RNA) where: Base-Base interactions energy: -421.521 where: short stacking energy: -164.339 Base-Backbone interact. energy: -0.017 local terms energy: -148.768895 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -50.302 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: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -560.685106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.685106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.947374 (E_RNA) where: Base-Base interactions energy: -404.310 where: short stacking energy: -155.157 Base-Backbone interact. energy: -0.001 local terms energy: -156.635915 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -571.048669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.048669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.823686 (E_RNA) where: Base-Base interactions energy: -415.665 where: short stacking energy: -156.783 Base-Backbone interact. energy: -0.006 local terms energy: -156.152912 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -561.816655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.816655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.479004 (E_RNA) where: Base-Base interactions energy: -408.089 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.003 local terms energy: -154.386551 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -51.468 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: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -540.622109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.622109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.652596 (E_RNA) where: Base-Base interactions energy: -404.021 where: short stacking energy: -152.805 Base-Backbone interact. energy: -0.005 local terms energy: -136.626132 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -48.168 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: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -525.680830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.680830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.321776 (E_RNA) where: Base-Base interactions energy: -383.283 where: short stacking energy: -147.013 Base-Backbone interact. energy: -0.003 local terms energy: -143.036133 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -46.323 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: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -459.757845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.757845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.997943 (E_RNA) where: Base-Base interactions energy: -342.958 where: short stacking energy: -128.901 Base-Backbone interact. energy: -0.244 local terms energy: -118.795784 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -594.717314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.717314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.210659 (E_RNA) where: Base-Base interactions energy: -424.177 where: short stacking energy: -162.872 Base-Backbone interact. energy: -0.000 local terms energy: -171.033277 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -589.380139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.380139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.187613 (E_RNA) where: Base-Base interactions energy: -425.585 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.011 local terms energy: -164.591972 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -52.280 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -590.708580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.708580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.955220 (E_RNA) where: Base-Base interactions energy: -431.041 where: short stacking energy: -168.644 Base-Backbone interact. energy: -0.002 local terms energy: -159.913171 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -570.684225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.684225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.808492 (E_RNA) where: Base-Base interactions energy: -412.062 where: short stacking energy: -157.448 Base-Backbone interact. energy: -0.001 local terms energy: -158.744942 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -48.924 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: 291 Temperature: 1.100000 Total energy: -576.224362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.224362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.453300 (E_RNA) where: Base-Base interactions energy: -415.915 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.004 local terms energy: -160.534210 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -48.657 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: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -569.536382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.536382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.787927 (E_RNA) where: Base-Base interactions energy: -421.148 where: short stacking energy: -155.979 Base-Backbone interact. energy: -0.042 local terms energy: -148.597654 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -47.693 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: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -556.224560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.224560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.604099 (E_RNA) where: Base-Base interactions energy: -412.044 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.041 local terms energy: -144.518936 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -548.922129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.922129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.189240 (E_RNA) where: Base-Base interactions energy: -407.325 where: short stacking energy: -153.951 Base-Backbone interact. energy: -0.239 local terms energy: -141.625220 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -46.712 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: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -535.364972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.364972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.682886 (E_RNA) where: Base-Base interactions energy: -395.725 where: short stacking energy: -157.409 Base-Backbone interact. energy: -0.002 local terms energy: -140.956033 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -453.177310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.177310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.421348 (E_RNA) where: Base-Base interactions energy: -325.877 where: short stacking energy: -124.739 Base-Backbone interact. energy: 0.604 local terms energy: -133.147535 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 5.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -601.588067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.588067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.651555 (E_RNA) where: Base-Base interactions energy: -435.763 where: short stacking energy: -168.888 Base-Backbone interact. energy: -0.124 local terms energy: -165.765133 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -598.391776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.391776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.510882 (E_RNA) where: Base-Base interactions energy: -426.468 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.006 local terms energy: -172.036929 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -52.176 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: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -581.608453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.608453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.294367 (E_RNA) where: Base-Base interactions energy: -422.293 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.008 local terms energy: -159.993486 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -51.815 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: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -571.894212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.894212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.086589 (E_RNA) where: Base-Base interactions energy: -422.424 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.001 local terms energy: -149.661552 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -47.494 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: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -574.893059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.893059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.025414 (E_RNA) where: Base-Base interactions energy: -416.169 where: short stacking energy: -152.888 Base-Backbone interact. energy: -0.001 local terms energy: -158.855985 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.630 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: 292 Temperature: 1.150000 Total energy: -566.776285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.776285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.196647 (E_RNA) where: Base-Base interactions energy: -411.593 where: short stacking energy: -152.858 Base-Backbone interact. energy: -0.001 local terms energy: -155.603241 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -49.457 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: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -555.309063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.309063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.856894 (E_RNA) where: Base-Base interactions energy: -404.045 where: short stacking energy: -153.704 Base-Backbone interact. energy: -0.001 local terms energy: -151.810914 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -50.328 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: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -546.560566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.560566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.866716 (E_RNA) where: Base-Base interactions energy: -404.109 where: short stacking energy: -153.378 Base-Backbone interact. energy: -0.047 local terms energy: -142.710899 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -50.021 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: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -541.263710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.263710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.819815 (E_RNA) where: Base-Base interactions energy: -397.312 where: short stacking energy: -153.397 Base-Backbone interact. energy: -0.002 local terms energy: -144.506029 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -49.162 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: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -440.723593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.723593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.913677 (E_RNA) where: Base-Base interactions energy: -335.305 where: short stacking energy: -126.429 Base-Backbone interact. energy: -0.504 local terms energy: -109.103995 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 4.190 (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: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -595.441241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.441241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.639257 (E_RNA) where: Base-Base interactions energy: -435.463 where: short stacking energy: -165.344 Base-Backbone interact. energy: -0.001 local terms energy: -160.207556 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -589.165284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.165284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.470497 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -162.355 Base-Backbone interact. energy: -0.291 local terms energy: -160.224781 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -590.602737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.602737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.752311 (E_RNA) where: Base-Base interactions energy: -429.508 where: short stacking energy: -163.523 Base-Backbone interact. energy: 0.359 local terms energy: -161.603586 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -580.431232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.431232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.590003 (E_RNA) where: Base-Base interactions energy: -422.390 where: short stacking energy: -159.295 Base-Backbone interact. energy: -0.002 local terms energy: -158.197818 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -559.563031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.563031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.891805 (E_RNA) where: Base-Base interactions energy: -414.453 where: short stacking energy: -152.608 Base-Backbone interact. energy: -0.124 local terms energy: -145.314929 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -566.175979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.175979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.432807 (E_RNA) where: Base-Base interactions energy: -410.708 where: short stacking energy: -153.977 Base-Backbone interact. energy: -0.002 local terms energy: -155.723158 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -49.974 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: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -557.787178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.787178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.915852 (E_RNA) where: Base-Base interactions energy: -420.877 where: short stacking energy: -158.976 Base-Backbone interact. energy: -0.000 local terms energy: -137.038799 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -49.311 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: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -540.121756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.121756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.315842 (E_RNA) where: Base-Base interactions energy: -390.468 where: short stacking energy: -149.308 Base-Backbone interact. energy: -0.045 local terms energy: -149.803002 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -47.876 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: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -549.720700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.720700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.865741 (E_RNA) where: Base-Base interactions energy: -400.236 where: short stacking energy: -150.451 Base-Backbone interact. energy: -0.004 local terms energy: -150.626142 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -474.790581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.790581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.602622 (E_RNA) where: Base-Base interactions energy: -354.804 where: short stacking energy: -126.857 Base-Backbone interact. energy: 5.570 local terms energy: -127.369235 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -593.861015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.861015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.903737 (E_RNA) where: Base-Base interactions energy: -429.605 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.001 local terms energy: -164.298213 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -49.672 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: 294 Temperature: 0.950000 Total energy: -590.988374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.988374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.009095 (E_RNA) where: Base-Base interactions energy: -429.358 where: short stacking energy: -161.519 Base-Backbone interact. energy: -0.253 local terms energy: -161.675682 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -595.666706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.666706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.750302 (E_RNA) where: Base-Base interactions energy: -435.036 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.001 local terms energy: -161.015651 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -575.586919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.586919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.827240 (E_RNA) where: Base-Base interactions energy: -426.337 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.006 local terms energy: -149.484185 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -46.999 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: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -570.445783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.445783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.668872 (E_RNA) where: Base-Base interactions energy: -424.366 where: short stacking energy: -160.693 Base-Backbone interact. energy: 0.650 local terms energy: -146.952844 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -50.404 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: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -564.285896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.285896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.447864 (E_RNA) where: Base-Base interactions energy: -411.060 where: short stacking energy: -152.384 Base-Backbone interact. energy: -0.001 local terms energy: -153.386762 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -50.510 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: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -544.101508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.101508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.819748 (E_RNA) where: Base-Base interactions energy: -394.609 where: short stacking energy: -146.711 Base-Backbone interact. energy: -0.001 local terms energy: -150.209469 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -557.496979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.496979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.628730 (E_RNA) where: Base-Base interactions energy: -412.146 where: short stacking energy: -153.165 Base-Backbone interact. energy: -0.001 local terms energy: -145.481887 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -46.055 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: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -550.812140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.812140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.230891 (E_RNA) where: Base-Base interactions energy: -409.940 where: short stacking energy: -158.985 Base-Backbone interact. energy: -0.002 local terms energy: -141.288830 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -467.717211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.717211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.290196 (E_RNA) where: Base-Base interactions energy: -357.769 where: short stacking energy: -133.213 Base-Backbone interact. energy: -0.704 local terms energy: -109.817190 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -36.835 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: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -594.600582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.600582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.807235 (E_RNA) where: Base-Base interactions energy: -433.591 where: short stacking energy: -165.289 Base-Backbone interact. energy: -0.003 local terms energy: -161.212765 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -47.707 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: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -598.033926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.033926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.363216 (E_RNA) where: Base-Base interactions energy: -430.385 where: short stacking energy: -165.291 Base-Backbone interact. energy: -0.124 local terms energy: -167.854598 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -53.358 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -577.753558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.753558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.086528 (E_RNA) where: Base-Base interactions energy: -418.041 where: short stacking energy: -160.450 Base-Backbone interact. energy: 0.219 local terms energy: -160.264518 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -577.468527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.468527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.552889 (E_RNA) where: Base-Base interactions energy: -420.015 where: short stacking energy: -161.072 Base-Backbone interact. energy: -0.001 local terms energy: -157.536836 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -567.817425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.817425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.230183 (E_RNA) where: Base-Base interactions energy: -409.494 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.280 local terms energy: -158.456105 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -561.208665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.208665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.414313 (E_RNA) where: Base-Base interactions energy: -416.908 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.238 local terms energy: -144.637818 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -565.481811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.481811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.198583 (E_RNA) where: Base-Base interactions energy: -416.183 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.008 local terms energy: -150.008249 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -551.751983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.751983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.133399 (E_RNA) where: Base-Base interactions energy: -406.946 where: short stacking energy: -151.171 Base-Backbone interact. energy: -0.157 local terms energy: -145.030569 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -527.498866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.498866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.956525 (E_RNA) where: Base-Base interactions energy: -390.548 where: short stacking energy: -147.626 Base-Backbone interact. energy: -0.013 local terms energy: -137.395921 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -46.328 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: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -459.955000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.955000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.985964 (E_RNA) where: Base-Base interactions energy: -345.602 where: short stacking energy: -123.565 Base-Backbone interact. energy: -0.114 local terms energy: -115.269817 where: bonds (distance) C4'-P energy: -11.480 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 1.031 (S_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: 296 Temperature: 0.900000 Total energy: -604.578914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.578914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.685408 (E_RNA) where: Base-Base interactions energy: -439.218 where: short stacking energy: -170.255 Base-Backbone interact. energy: -0.000 local terms energy: -165.467296 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -586.513172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.513172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.078431 (E_RNA) where: Base-Base interactions energy: -423.958 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.157 local terms energy: -162.963485 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -52.562 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -583.747145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.747145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.177413 (E_RNA) where: Base-Base interactions energy: -425.715 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.010 local terms energy: -158.452592 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -49.372 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: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -571.073767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.073767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.368210 (E_RNA) where: Base-Base interactions energy: -409.829 where: short stacking energy: -152.843 Base-Backbone interact. energy: -0.596 local terms energy: -160.942677 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -49.465 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: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -565.839012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.839012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.963794 (E_RNA) where: Base-Base interactions energy: -418.140 where: short stacking energy: -157.846 Base-Backbone interact. energy: -0.001 local terms energy: -148.040798 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -561.309897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.309897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.934186 (E_RNA) where: Base-Base interactions energy: -411.759 where: short stacking energy: -151.830 Base-Backbone interact. energy: -0.002 local terms energy: -150.173774 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -559.790062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.790062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.002516 (E_RNA) where: Base-Base interactions energy: -406.660 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.001 local terms energy: -153.341194 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -47.856 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: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -551.815157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.815157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.255203 (E_RNA) where: Base-Base interactions energy: -411.633 where: short stacking energy: -150.773 Base-Backbone interact. energy: -0.122 local terms energy: -140.499834 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -50.715 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: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -524.071414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.071414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.627781 (E_RNA) where: Base-Base interactions energy: -386.220 where: short stacking energy: -145.468 Base-Backbone interact. energy: -0.001 local terms energy: -138.612669 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -459.803195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.803195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.876574 (E_RNA) where: Base-Base interactions energy: -340.237 where: short stacking energy: -128.409 Base-Backbone interact. energy: -0.093 local terms energy: -122.546676 where: bonds (distance) C4'-P energy: -8.444 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -600.494899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.494899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.742721 (E_RNA) where: Base-Base interactions energy: -438.348 where: short stacking energy: -172.587 Base-Backbone interact. energy: -0.000 local terms energy: -162.394228 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -52.090 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: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -599.496979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.496979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.612365 (E_RNA) where: Base-Base interactions energy: -428.055 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.009 local terms energy: -171.548243 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -588.118553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.118553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.568155 (E_RNA) where: Base-Base interactions energy: -431.254 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.007 local terms energy: -157.307034 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -48.194 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: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -576.601055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.601055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.073402 (E_RNA) where: Base-Base interactions energy: -421.039 where: short stacking energy: -157.524 Base-Backbone interact. energy: -0.289 local terms energy: -155.745672 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -568.214383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.214383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.552727 (E_RNA) where: Base-Base interactions energy: -416.132 where: short stacking energy: -158.748 Base-Backbone interact. energy: -0.002 local terms energy: -152.419177 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -566.684579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.684579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.943362 (E_RNA) where: Base-Base interactions energy: -416.919 where: short stacking energy: -155.447 Base-Backbone interact. energy: -0.019 local terms energy: -150.005260 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -51.217 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: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -552.779904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.779904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.833736 (E_RNA) where: Base-Base interactions energy: -408.796 where: short stacking energy: -152.290 Base-Backbone interact. energy: 0.450 local terms energy: -144.487175 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -541.313101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.313101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.627467 (E_RNA) where: Base-Base interactions energy: -395.450 where: short stacking energy: -145.875 Base-Backbone interact. energy: -0.021 local terms energy: -146.156326 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -46.555 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: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -512.765644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.765644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.306109 (E_RNA) where: Base-Base interactions energy: -382.910 where: short stacking energy: -139.107 Base-Backbone interact. energy: -0.003 local terms energy: -131.681207 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -466.516563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.516563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.158446 (E_RNA) where: Base-Base interactions energy: -357.452 where: short stacking energy: -125.068 Base-Backbone interact. energy: 3.155 local terms energy: -112.861410 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -36.264 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: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -600.340206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.340206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.655502 (E_RNA) where: Base-Base interactions energy: -435.816 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.002 local terms energy: -164.837885 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -49.441 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: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -590.336565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.336565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.732430 (E_RNA) where: Base-Base interactions energy: -427.780 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.004 local terms energy: -162.948506 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -51.127 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: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -590.986519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.986519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.197449 (E_RNA) where: Base-Base interactions energy: -428.242 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.001 local terms energy: -162.954930 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -574.617300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.617300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.708755 (E_RNA) where: Base-Base interactions energy: -421.257 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.046 local terms energy: -153.469180 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -576.419615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.419615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.494843 (E_RNA) where: Base-Base interactions energy: -421.122 where: short stacking energy: -160.454 Base-Backbone interact. energy: 1.214 local terms energy: -156.586686 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -556.572791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.572791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.786868 (E_RNA) where: Base-Base interactions energy: -406.694 where: short stacking energy: -151.137 Base-Backbone interact. energy: 0.877 local terms energy: -150.969852 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -48.498 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: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -546.680825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.680825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.298909 (E_RNA) where: Base-Base interactions energy: -397.870 where: short stacking energy: -151.118 Base-Backbone interact. energy: -0.386 local terms energy: -149.042291 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -551.862494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.862494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.183227 (E_RNA) where: Base-Base interactions energy: -413.817 where: short stacking energy: -158.127 Base-Backbone interact. energy: -0.009 local terms energy: -138.357203 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -48.813 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: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -504.298756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.298756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.207978 (E_RNA) where: Base-Base interactions energy: -380.374 where: short stacking energy: -136.713 Base-Backbone interact. energy: 1.732 local terms energy: -126.566567 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -503.384916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.384916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.198529 (E_RNA) where: Base-Base interactions energy: -381.031 where: short stacking energy: -139.389 Base-Backbone interact. energy: 2.861 local terms energy: -128.131876 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.103 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -597.501252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.501252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.541325 (E_RNA) where: Base-Base interactions energy: -437.430 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.000 local terms energy: -160.110757 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -52.373 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: 299 Temperature: 0.950000 Total energy: -587.366627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.366627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.652240 (E_RNA) where: Base-Base interactions energy: -421.952 where: short stacking energy: -159.569 Base-Backbone interact. energy: -0.000 local terms energy: -165.699821 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -37.585 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -52.534 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -595.055727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.055727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.307554 (E_RNA) where: Base-Base interactions energy: -427.034 where: short stacking energy: -167.589 Base-Backbone interact. energy: -0.001 local terms energy: -168.272313 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -579.067082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.067082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.380879 (E_RNA) where: Base-Base interactions energy: -432.524 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.001 local terms energy: -146.856364 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -581.199735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.199735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.241065 (E_RNA) where: Base-Base interactions energy: -423.275 where: short stacking energy: -154.433 Base-Backbone interact. energy: -0.001 local terms energy: -157.964739 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -572.678521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.678521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.306349 (E_RNA) where: Base-Base interactions energy: -412.565 where: short stacking energy: -159.357 Base-Backbone interact. energy: -0.001 local terms energy: -160.741292 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -49.686 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: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -548.647836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.647836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.994748 (E_RNA) where: Base-Base interactions energy: -405.898 where: short stacking energy: -153.692 Base-Backbone interact. energy: -0.003 local terms energy: -143.178744 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.347 (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: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -539.388164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.388164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.880046 (E_RNA) where: Base-Base interactions energy: -396.160 where: short stacking energy: -150.648 Base-Backbone interact. energy: -0.006 local terms energy: -143.714325 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -494.797052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.797052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.311221 (E_RNA) where: Base-Base interactions energy: -370.838 where: short stacking energy: -130.318 Base-Backbone interact. energy: -0.035 local terms energy: -124.438225 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -40.851 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: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -511.919558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.919558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.299536 (E_RNA) where: Base-Base interactions energy: -387.006 where: short stacking energy: -151.557 Base-Backbone interact. energy: -0.005 local terms energy: -127.456789 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.169 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -601.565660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.565660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.834596 (E_RNA) where: Base-Base interactions energy: -442.713 where: short stacking energy: -170.547 Base-Backbone interact. energy: -0.000 local terms energy: -159.121545 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -51.181 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: 300 Temperature: 0.950000 Total energy: -580.585298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.585298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.851143 (E_RNA) where: Base-Base interactions energy: -424.237 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.003 local terms energy: -156.611696 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -575.066649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.066649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.265134 (E_RNA) where: Base-Base interactions energy: -426.821 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.006 local terms energy: -148.437985 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -47.988 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: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -577.829143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.829143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.227190 (E_RNA) where: Base-Base interactions energy: -417.357 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.004 local terms energy: -160.865481 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -568.150357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.150357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.335093 (E_RNA) where: Base-Base interactions energy: -414.572 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.003 local terms energy: -153.760865 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -47.714 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: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -565.095732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.095732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.253679 (E_RNA) where: Base-Base interactions energy: -399.222 where: short stacking energy: -151.637 Base-Backbone interact. energy: -0.616 local terms energy: -165.415724 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -551.353840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.353840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.666541 (E_RNA) where: Base-Base interactions energy: -409.519 where: short stacking energy: -153.427 Base-Backbone interact. energy: -0.489 local terms energy: -141.658740 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -47.602 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: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -553.522089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.522089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.842259 (E_RNA) where: Base-Base interactions energy: -410.233 where: short stacking energy: -154.241 Base-Backbone interact. energy: -0.067 local terms energy: -143.542236 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -47.737 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: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -519.835028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.835028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.438313 (E_RNA) where: Base-Base interactions energy: -394.454 where: short stacking energy: -147.169 Base-Backbone interact. energy: -0.055 local terms energy: -126.767195 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -44.874 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -478.271944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.271944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.499596 (E_RNA) where: Base-Base interactions energy: -363.018 where: short stacking energy: -128.201 Base-Backbone interact. energy: 0.647 local terms energy: -117.128736 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -38.911 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: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -601.471419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.471419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.771911 (E_RNA) where: Base-Base interactions energy: -436.768 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.001 local terms energy: -165.002784 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -596.627068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.627068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.765099 (E_RNA) where: Base-Base interactions energy: -431.250 where: short stacking energy: -165.428 Base-Backbone interact. energy: -0.005 local terms energy: -165.510601 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -579.489443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.489443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.015741 (E_RNA) where: Base-Base interactions energy: -419.806 where: short stacking energy: -158.415 Base-Backbone interact. energy: -0.042 local terms energy: -160.167860 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -51.080 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: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -572.175377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.175377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.458994 (E_RNA) where: Base-Base interactions energy: -421.729 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.002 local terms energy: -150.728256 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -46.470 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: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -571.207046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.207046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.248592 (E_RNA) where: Base-Base interactions energy: -424.281 where: short stacking energy: -155.828 Base-Backbone interact. energy: -0.002 local terms energy: -146.965239 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -50.699 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: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -561.226622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.226622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.560912 (E_RNA) where: Base-Base interactions energy: -411.255 where: short stacking energy: -156.439 Base-Backbone interact. energy: -0.014 local terms energy: -150.291082 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -557.472205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.472205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.087738 (E_RNA) where: Base-Base interactions energy: -407.385 where: short stacking energy: -154.648 Base-Backbone interact. energy: -0.002 local terms energy: -150.700964 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -47.772 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: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -538.482409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.482409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.703020 (E_RNA) where: Base-Base interactions energy: -397.467 where: short stacking energy: -147.176 Base-Backbone interact. energy: -0.001 local terms energy: -141.236227 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -519.262899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.262899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.754672 (E_RNA) where: Base-Base interactions energy: -387.581 where: short stacking energy: -136.114 Base-Backbone interact. energy: -0.037 local terms energy: -132.645413 where: bonds (distance) C4'-P energy: -11.965 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -479.782451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.782451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.227104 (E_RNA) where: Base-Base interactions energy: -358.165 where: short stacking energy: -127.371 Base-Backbone interact. energy: -0.366 local terms energy: -122.696126 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -602.516521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.516521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.898674 (E_RNA) where: Base-Base interactions energy: -434.583 where: short stacking energy: -168.315 Base-Backbone interact. energy: -0.004 local terms energy: -168.312073 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -50.880 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: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -591.418787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.418787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.593036 (E_RNA) where: Base-Base interactions energy: -429.365 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.001 local terms energy: -162.226668 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -583.597756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.597756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.522004 (E_RNA) where: Base-Base interactions energy: -420.144 where: short stacking energy: -163.999 Base-Backbone interact. energy: -0.001 local terms energy: -164.376708 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -49.931 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: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -576.958252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.958252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.472971 (E_RNA) where: Base-Base interactions energy: -414.185 where: short stacking energy: -153.397 Base-Backbone interact. energy: -0.011 local terms energy: -163.276805 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -50.008 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: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -571.100802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.100802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.515694 (E_RNA) where: Base-Base interactions energy: -420.101 where: short stacking energy: -159.513 Base-Backbone interact. energy: -0.001 local terms energy: -152.419908 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -562.207329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.207329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.276871 (E_RNA) where: Base-Base interactions energy: -408.204 where: short stacking energy: -154.877 Base-Backbone interact. energy: -0.014 local terms energy: -154.059115 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -49.332 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: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -562.619837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.619837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.866346 (E_RNA) where: Base-Base interactions energy: -410.927 where: short stacking energy: -154.982 Base-Backbone interact. energy: -0.005 local terms energy: -151.934347 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -53.008 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -530.787124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.787124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.936506 (E_RNA) where: Base-Base interactions energy: -405.156 where: short stacking energy: -150.197 Base-Backbone interact. energy: -0.047 local terms energy: -125.733848 where: bonds (distance) C4'-P energy: -12.159 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -535.332698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.332698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.481359 (E_RNA) where: Base-Base interactions energy: -403.181 where: short stacking energy: -153.519 Base-Backbone interact. energy: -0.136 local terms energy: -132.164456 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -46.392 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: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -483.503102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.503102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.782578 (E_RNA) where: Base-Base interactions energy: -355.162 where: short stacking energy: -131.448 Base-Backbone interact. energy: 0.122 local terms energy: -134.742721 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 6.279 (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: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -599.434454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.434454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.523774 (E_RNA) where: Base-Base interactions energy: -444.407 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.000 local terms energy: -155.116061 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -50.307 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: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -587.636886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.636886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.919573 (E_RNA) where: Base-Base interactions energy: -434.034 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.002 local terms energy: -153.883671 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -583.710520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.710520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.038416 (E_RNA) where: Base-Base interactions energy: -427.718 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.002 local terms energy: -156.319050 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -49.032 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: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -575.560648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.560648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.082275 (E_RNA) where: Base-Base interactions energy: -421.345 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.000 local terms energy: -155.868823 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -52.243 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -563.578359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.578359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.904661 (E_RNA) where: Base-Base interactions energy: -421.737 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.002 local terms energy: -142.165713 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -48.607 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: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -560.968268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.968268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.078758 (E_RNA) where: Base-Base interactions energy: -413.726 where: short stacking energy: -154.512 Base-Backbone interact. energy: -0.002 local terms energy: -147.351358 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -556.338812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.338812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.141520 (E_RNA) where: Base-Base interactions energy: -407.048 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.003 local terms energy: -150.090453 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -511.439795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.439795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.668182 (E_RNA) where: Base-Base interactions energy: -396.209 where: short stacking energy: -147.210 Base-Backbone interact. energy: -0.002 local terms energy: -115.456840 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -10.683 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -527.867810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.867810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.217030 (E_RNA) where: Base-Base interactions energy: -386.962 where: short stacking energy: -146.222 Base-Backbone interact. energy: -0.001 local terms energy: -142.508413 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -468.995261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.995261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.727403 (E_RNA) where: Base-Base interactions energy: -349.594 where: short stacking energy: -134.842 Base-Backbone interact. energy: -0.839 local terms energy: -121.294677 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -600.414952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.414952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.602694 (E_RNA) where: Base-Base interactions energy: -436.609 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.003 local terms energy: -163.990491 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -51.552 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: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -594.594866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.594866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.761246 (E_RNA) where: Base-Base interactions energy: -430.668 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.001 local terms energy: -164.092943 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -50.663 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: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -585.512938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.512938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.808183 (E_RNA) where: Base-Base interactions energy: -425.688 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.000 local terms energy: -160.120246 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -585.943328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.943328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.279652 (E_RNA) where: Base-Base interactions energy: -426.681 where: short stacking energy: -171.383 Base-Backbone interact. energy: -0.001 local terms energy: -159.598321 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -50.010 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: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -570.336182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.336182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.505357 (E_RNA) where: Base-Base interactions energy: -413.185 where: short stacking energy: -156.986 Base-Backbone interact. energy: -0.001 local terms energy: -157.318810 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -48.721 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: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -556.538326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.538326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.723893 (E_RNA) where: Base-Base interactions energy: -400.203 where: short stacking energy: -152.929 Base-Backbone interact. energy: -0.000 local terms energy: -156.520909 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -46.150 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: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -563.602051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.602051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.929041 (E_RNA) where: Base-Base interactions energy: -409.195 where: short stacking energy: -162.096 Base-Backbone interact. energy: -0.001 local terms energy: -154.733687 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -52.121 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: 304 Temperature: 1.250000 Total energy: -537.982388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.982388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.095266 (E_RNA) where: Base-Base interactions energy: -395.053 where: short stacking energy: -149.802 Base-Backbone interact. energy: -0.078 local terms energy: -142.964995 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -48.872 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: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -521.612870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.612870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.270734 (E_RNA) where: Base-Base interactions energy: -392.329 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.577 local terms energy: -129.364824 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -45.524 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: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -477.021907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.021907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.235644 (E_RNA) where: Base-Base interactions energy: -350.172 where: short stacking energy: -123.297 Base-Backbone interact. energy: 2.577 local terms energy: -132.640639 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 3.214 (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: 305 Temperature: 0.900000 Total energy: -600.619400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.619400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.939075 (E_RNA) where: Base-Base interactions energy: -434.114 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.002 local terms energy: -166.823584 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -590.491117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.491117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.740719 (E_RNA) where: Base-Base interactions energy: -433.260 where: short stacking energy: -170.208 Base-Backbone interact. energy: -0.000 local terms energy: -157.480215 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -581.428669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.428669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.633734 (E_RNA) where: Base-Base interactions energy: -426.345 where: short stacking energy: -161.966 Base-Backbone interact. energy: -0.002 local terms energy: -155.287469 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -48.631 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: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -581.910890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.910890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.027967 (E_RNA) where: Base-Base interactions energy: -426.379 where: short stacking energy: -160.142 Base-Backbone interact. energy: -0.003 local terms energy: -155.645738 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -568.172771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.172771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.452174 (E_RNA) where: Base-Base interactions energy: -417.716 where: short stacking energy: -162.982 Base-Backbone interact. energy: -0.007 local terms energy: -150.728652 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -47.727 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: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -553.407050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.407050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.474239 (E_RNA) where: Base-Base interactions energy: -400.914 where: short stacking energy: -151.994 Base-Backbone interact. energy: -0.001 local terms energy: -153.559196 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -552.939022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.939022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.037036 (E_RNA) where: Base-Base interactions energy: -404.200 where: short stacking energy: -150.608 Base-Backbone interact. energy: -0.004 local terms energy: -148.832850 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -551.699382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.699382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.228033 (E_RNA) where: Base-Base interactions energy: -404.072 where: short stacking energy: -154.781 Base-Backbone interact. energy: -0.010 local terms energy: -148.145246 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -547.070138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.070138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.650763 (E_RNA) where: Base-Base interactions energy: -407.584 where: short stacking energy: -153.629 Base-Backbone interact. energy: -0.004 local terms energy: -140.318165 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -476.443126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.443126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.724801 (E_RNA) where: Base-Base interactions energy: -360.838 where: short stacking energy: -133.696 Base-Backbone interact. energy: 0.397 local terms energy: -117.283416 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -598.137831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.137831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.440414 (E_RNA) where: Base-Base interactions energy: -432.089 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.001 local terms energy: -166.350275 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -51.315 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: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -591.077526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.077526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.450045 (E_RNA) where: Base-Base interactions energy: -431.094 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.002 local terms energy: -160.354399 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -49.135 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: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -593.234156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.234156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.477274 (E_RNA) where: Base-Base interactions energy: -430.409 where: short stacking energy: -163.779 Base-Backbone interact. energy: -0.001 local terms energy: -163.067286 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -50.398 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: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -581.364870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.364870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.456903 (E_RNA) where: Base-Base interactions energy: -420.664 where: short stacking energy: -158.413 Base-Backbone interact. energy: -0.001 local terms energy: -160.791890 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -46.726 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: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -571.682631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.682631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.808608 (E_RNA) where: Base-Base interactions energy: -413.835 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.001 local terms energy: -157.972385 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -560.282646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.282646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.493028 (E_RNA) where: Base-Base interactions energy: -413.316 where: short stacking energy: -152.055 Base-Backbone interact. energy: -0.166 local terms energy: -147.011209 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -545.693476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.693476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.744424 (E_RNA) where: Base-Base interactions energy: -401.007 where: short stacking energy: -150.742 Base-Backbone interact. energy: -0.576 local terms energy: -144.160873 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -47.337 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: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -538.467847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.467847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.883055 (E_RNA) where: Base-Base interactions energy: -405.252 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.004 local terms energy: -133.626837 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -46.858 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: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -541.285139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.285139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.574223 (E_RNA) where: Base-Base interactions energy: -403.642 where: short stacking energy: -146.505 Base-Backbone interact. energy: -0.037 local terms energy: -139.290319 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -471.830234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.830234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.685603 (E_RNA) where: Base-Base interactions energy: -360.491 where: short stacking energy: -131.354 Base-Backbone interact. energy: 1.013 local terms energy: -113.208084 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -598.770646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.770646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.117436 (E_RNA) where: Base-Base interactions energy: -428.325 where: short stacking energy: -163.685 Base-Backbone interact. energy: -0.001 local terms energy: -170.790565 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -50.752 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: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -598.972316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.972316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.050817 (E_RNA) where: Base-Base interactions energy: -433.155 where: short stacking energy: -165.829 Base-Backbone interact. energy: -0.239 local terms energy: -166.112441 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -580.967477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.967477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.100952 (E_RNA) where: Base-Base interactions energy: -412.719 where: short stacking energy: -157.074 Base-Backbone interact. energy: -0.000 local terms energy: -168.381913 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -579.172873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.172873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.508881 (E_RNA) where: Base-Base interactions energy: -421.286 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.001 local terms energy: -158.222058 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -567.480866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.480866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.790461 (E_RNA) where: Base-Base interactions energy: -417.562 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.009 local terms energy: -150.219478 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -563.415566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.415566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.722779 (E_RNA) where: Base-Base interactions energy: -407.371 where: short stacking energy: -153.704 Base-Backbone interact. energy: -0.041 local terms energy: -156.310671 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -48.793 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: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -553.189004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.189004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.590097 (E_RNA) where: Base-Base interactions energy: -402.692 where: short stacking energy: -155.955 Base-Backbone interact. energy: -0.004 local terms energy: -150.894252 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -549.137952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.137952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.262089 (E_RNA) where: Base-Base interactions energy: -398.346 where: short stacking energy: -151.233 Base-Backbone interact. energy: -0.043 local terms energy: -152.211041 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -539.497332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.497332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.069214 (E_RNA) where: Base-Base interactions energy: -394.300 where: short stacking energy: -152.127 Base-Backbone interact. energy: -0.280 local terms energy: -145.489071 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -463.870127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.870127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.403879 (E_RNA) where: Base-Base interactions energy: -340.188 where: short stacking energy: -125.276 Base-Backbone interact. energy: 0.229 local terms energy: -129.445365 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 5.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -598.913540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.913540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.163838 (E_RNA) where: Base-Base interactions energy: -428.638 where: short stacking energy: -165.015 Base-Backbone interact. energy: -0.630 local terms energy: -170.815666 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -588.840685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.840685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.181788 (E_RNA) where: Base-Base interactions energy: -420.347 where: short stacking energy: -158.705 Base-Backbone interact. energy: -0.004 local terms energy: -168.830534 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -591.961181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.961181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.076693 (E_RNA) where: Base-Base interactions energy: -432.561 where: short stacking energy: -162.129 Base-Backbone interact. energy: -0.518 local terms energy: -158.998231 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -49.173 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: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -577.255080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.255080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.408752 (E_RNA) where: Base-Base interactions energy: -412.238 where: short stacking energy: -154.306 Base-Backbone interact. energy: -0.000 local terms energy: -165.170581 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -49.411 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: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -570.507133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.507133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.956952 (E_RNA) where: Base-Base interactions energy: -422.281 where: short stacking energy: -156.839 Base-Backbone interact. energy: -0.334 local terms energy: -148.966443 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -565.593450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.593450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.005681 (E_RNA) where: Base-Base interactions energy: -407.270 where: short stacking energy: -154.620 Base-Backbone interact. energy: -0.001 local terms energy: -158.734661 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -48.546 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: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -560.150646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.150646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.564322 (E_RNA) where: Base-Base interactions energy: -413.429 where: short stacking energy: -155.549 Base-Backbone interact. energy: -0.002 local terms energy: -147.424938 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -558.313044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.313044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.960120 (E_RNA) where: Base-Base interactions energy: -402.720 where: short stacking energy: -152.182 Base-Backbone interact. energy: -0.005 local terms energy: -156.234654 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -47.939 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: 308 Temperature: 1.300000 Total energy: -539.084759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.084759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.669126 (E_RNA) where: Base-Base interactions energy: -389.681 where: short stacking energy: -154.154 Base-Backbone interact. energy: -0.017 local terms energy: -149.970847 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -470.465587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.465587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.051604 (E_RNA) where: Base-Base interactions energy: -357.928 where: short stacking energy: -133.298 Base-Backbone interact. energy: -0.160 local terms energy: -117.963083 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 5.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -596.361443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.361443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.534835 (E_RNA) where: Base-Base interactions energy: -432.682 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.043 local terms energy: -163.810151 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -49.776 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: 309 Temperature: 0.950000 Total energy: -586.370599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.370599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.481111 (E_RNA) where: Base-Base interactions energy: -425.560 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.123 local terms energy: -160.797865 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -587.412482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.412482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.599884 (E_RNA) where: Base-Base interactions energy: -419.942 where: short stacking energy: -164.637 Base-Backbone interact. energy: -0.004 local terms energy: -167.653313 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -52.803 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: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -579.006890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.006890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.387106 (E_RNA) where: Base-Base interactions energy: -424.620 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.000 local terms energy: -154.766552 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -51.425 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: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -564.242063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.242063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.501589 (E_RNA) where: Base-Base interactions energy: -411.471 where: short stacking energy: -158.873 Base-Backbone interact. energy: -0.005 local terms energy: -153.025256 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -565.120191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.120191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.678653 (E_RNA) where: Base-Base interactions energy: -404.493 where: short stacking energy: -152.179 Base-Backbone interact. energy: -0.239 local terms energy: -160.946458 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -562.944204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.944204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.234910 (E_RNA) where: Base-Base interactions energy: -412.605 where: short stacking energy: -156.810 Base-Backbone interact. energy: -0.001 local terms energy: -150.627978 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -565.593244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.593244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.856362 (E_RNA) where: Base-Base interactions energy: -416.507 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.001 local terms energy: -149.348246 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -536.207846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.207846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.914397 (E_RNA) where: Base-Base interactions energy: -407.257 where: short stacking energy: -152.130 Base-Backbone interact. energy: -0.004 local terms energy: -130.544955 where: bonds (distance) C4'-P energy: -7.967 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -485.722688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.722688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.924224 (E_RNA) where: Base-Base interactions energy: -359.211 where: short stacking energy: -134.291 Base-Backbone interact. energy: 2.787 local terms energy: -131.500389 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -38.417 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: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -599.311400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.311400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.633491 (E_RNA) where: Base-Base interactions energy: -434.444 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.003 local terms energy: -165.186199 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -51.505 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: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -589.132333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.132333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.311396 (E_RNA) where: Base-Base interactions energy: -426.401 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.006 local terms energy: -162.905213 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -49.677 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: 310 Temperature: 1.000000 Total energy: -585.713655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.713655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.896013 (E_RNA) where: Base-Base interactions energy: -429.849 where: short stacking energy: -165.182 Base-Backbone interact. energy: -0.002 local terms energy: -156.045121 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -51.519 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: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -580.637922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.637922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.668278 (E_RNA) where: Base-Base interactions energy: -418.681 where: short stacking energy: -158.189 Base-Backbone interact. energy: -0.002 local terms energy: -161.984834 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -576.903332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.903332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.406850 (E_RNA) where: Base-Base interactions energy: -416.477 where: short stacking energy: -165.857 Base-Backbone interact. energy: -0.005 local terms energy: -160.924886 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -53.553 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -569.259615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.259615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.591490 (E_RNA) where: Base-Base interactions energy: -410.849 where: short stacking energy: -157.925 Base-Backbone interact. energy: -0.009 local terms energy: -158.733323 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -48.930 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: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -560.466680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.466680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.529519 (E_RNA) where: Base-Base interactions energy: -409.795 where: short stacking energy: -157.058 Base-Backbone interact. energy: -0.001 local terms energy: -150.733352 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -557.221960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.221960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.335426 (E_RNA) where: Base-Base interactions energy: -418.398 where: short stacking energy: -157.531 Base-Backbone interact. energy: -0.001 local terms energy: -138.936390 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -48.605 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: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -496.815825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.815825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.147983 (E_RNA) where: Base-Base interactions energy: -368.927 where: short stacking energy: -137.022 Base-Backbone interact. energy: -0.037 local terms energy: -134.184322 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 6.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -540.685643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.685643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.114616 (E_RNA) where: Base-Base interactions energy: -407.056 where: short stacking energy: -150.879 Base-Backbone interact. energy: 0.230 local terms energy: -134.287952 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -45.566 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: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -601.584645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.584645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.796612 (E_RNA) where: Base-Base interactions energy: -440.259 where: short stacking energy: -172.349 Base-Backbone interact. energy: -0.001 local terms energy: -161.536715 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -590.616119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.616119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.896822 (E_RNA) where: Base-Base interactions energy: -433.701 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.002 local terms energy: -157.192887 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -593.427646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.427646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.632877 (E_RNA) where: Base-Base interactions energy: -424.559 where: short stacking energy: -165.412 Base-Backbone interact. energy: -0.003 local terms energy: -169.070754 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -572.918020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.918020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.132238 (E_RNA) where: Base-Base interactions energy: -418.328 where: short stacking energy: -156.963 Base-Backbone interact. energy: -0.002 local terms energy: -154.802279 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -583.058877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.058877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.721764 (E_RNA) where: Base-Base interactions energy: -420.531 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.214 local terms energy: -162.977424 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -50.163 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: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -566.552579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.552579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.781570 (E_RNA) where: Base-Base interactions energy: -411.061 where: short stacking energy: -152.638 Base-Backbone interact. energy: -0.003 local terms energy: -155.717238 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -49.403 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: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -560.161936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.161936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.330620 (E_RNA) where: Base-Base interactions energy: -409.268 where: short stacking energy: -156.540 Base-Backbone interact. energy: -0.006 local terms energy: -151.056910 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -48.759 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: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -553.072246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.072246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.906643 (E_RNA) where: Base-Base interactions energy: -400.963 where: short stacking energy: -154.742 Base-Backbone interact. energy: -0.014 local terms energy: -152.929645 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -478.533924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.533924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.005478 (E_RNA) where: Base-Base interactions energy: -361.240 where: short stacking energy: -136.590 Base-Backbone interact. energy: 1.848 local terms energy: -121.613718 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -528.207742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.207742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.440835 (E_RNA) where: Base-Base interactions energy: -390.792 where: short stacking energy: -147.078 Base-Backbone interact. energy: -0.000 local terms energy: -140.689641 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.041 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -589.738724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.738724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.980712 (E_RNA) where: Base-Base interactions energy: -429.178 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.001 local terms energy: -160.802453 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -580.546985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.546985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.655829 (E_RNA) where: Base-Base interactions energy: -428.099 where: short stacking energy: -160.227 Base-Backbone interact. energy: -0.000 local terms energy: -152.556905 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -46.845 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: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -581.722786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.722786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.140515 (E_RNA) where: Base-Base interactions energy: -414.624 where: short stacking energy: -155.942 Base-Backbone interact. energy: -0.015 local terms energy: -167.500811 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -51.884 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: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -578.529277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.529277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.734020 (E_RNA) where: Base-Base interactions energy: -413.775 where: short stacking energy: -162.325 Base-Backbone interact. energy: -0.127 local terms energy: -164.832168 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -565.531075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.531075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.909494 (E_RNA) where: Base-Base interactions energy: -406.353 where: short stacking energy: -154.499 Base-Backbone interact. energy: -0.003 local terms energy: -159.553723 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -557.241341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.241341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.539137 (E_RNA) where: Base-Base interactions energy: -404.631 where: short stacking energy: -150.678 Base-Backbone interact. energy: -0.002 local terms energy: -152.906853 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -561.311414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.311414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.446221 (E_RNA) where: Base-Base interactions energy: -415.684 where: short stacking energy: -159.591 Base-Backbone interact. energy: -0.000 local terms energy: -145.761948 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -549.659599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.659599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.797454 (E_RNA) where: Base-Base interactions energy: -398.525 where: short stacking energy: -145.404 Base-Backbone interact. energy: -0.001 local terms energy: -151.271615 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -533.053298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.053298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.430050 (E_RNA) where: Base-Base interactions energy: -409.604 where: short stacking energy: -156.570 Base-Backbone interact. energy: -0.003 local terms energy: -123.822691 where: bonds (distance) C4'-P energy: -8.236 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -48.164 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: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -470.751900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.751900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.838065 (E_RNA) where: Base-Base interactions energy: -346.160 where: short stacking energy: -129.407 Base-Backbone interact. energy: -1.034 local terms energy: -126.644754 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 3.086 (S_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: 313 Temperature: 0.900000 Total energy: -598.763624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.763624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.808211 (E_RNA) where: Base-Base interactions energy: -432.345 where: short stacking energy: -162.377 Base-Backbone interact. energy: -0.001 local terms energy: -166.462446 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -591.049037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.049037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.233876 (E_RNA) where: Base-Base interactions energy: -426.764 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.002 local terms energy: -164.468166 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -581.919348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.919348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.174464 (E_RNA) where: Base-Base interactions energy: -432.828 where: short stacking energy: -162.828 Base-Backbone interact. energy: -0.007 local terms energy: -149.339313 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -52.135 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: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -570.155110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.155110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.323731 (E_RNA) where: Base-Base interactions energy: -418.615 where: short stacking energy: -157.958 Base-Backbone interact. energy: -0.001 local terms energy: -151.707708 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -48.917 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: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -566.536137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.536137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.872738 (E_RNA) where: Base-Base interactions energy: -415.953 where: short stacking energy: -158.258 Base-Backbone interact. energy: -0.044 local terms energy: -150.875555 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -566.514326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.514326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.724104 (E_RNA) where: Base-Base interactions energy: -406.848 where: short stacking energy: -158.871 Base-Backbone interact. energy: -0.001 local terms energy: -159.875204 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -563.261271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.261271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.782202 (E_RNA) where: Base-Base interactions energy: -416.387 where: short stacking energy: -154.152 Base-Backbone interact. energy: -0.003 local terms energy: -147.392474 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -13.087 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -529.461833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.461833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.088201 (E_RNA) where: Base-Base interactions energy: -393.726 where: short stacking energy: -151.732 Base-Backbone interact. energy: -0.010 local terms energy: -138.814852 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.462 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -538.077413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.077413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.720180 (E_RNA) where: Base-Base interactions energy: -392.211 where: short stacking energy: -147.319 Base-Backbone interact. energy: -0.021 local terms energy: -146.488584 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -47.560 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: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -447.829287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.829287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.288938 (E_RNA) where: Base-Base interactions energy: -340.563 where: short stacking energy: -129.992 Base-Backbone interact. energy: 0.998 local terms energy: -115.723575 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: 7.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -594.596065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.596065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.758360 (E_RNA) where: Base-Base interactions energy: -426.079 where: short stacking energy: -165.155 Base-Backbone interact. energy: -0.240 local terms energy: -168.439245 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -48.548 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: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -589.572983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.572983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.027972 (E_RNA) where: Base-Base interactions energy: -419.204 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.001 local terms energy: -170.823536 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -51.709 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: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -587.029299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.029299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.171083 (E_RNA) where: Base-Base interactions energy: -427.493 where: short stacking energy: -161.838 Base-Backbone interact. energy: -0.000 local terms energy: -159.677457 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -572.737840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.737840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.087565 (E_RNA) where: Base-Base interactions energy: -421.561 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.002 local terms energy: -151.525195 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -47.959 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: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -574.048483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.048483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.119062 (E_RNA) where: Base-Base interactions energy: -411.481 where: short stacking energy: -149.965 Base-Backbone interact. energy: -0.015 local terms energy: -162.622603 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -557.422184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.422184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.709745 (E_RNA) where: Base-Base interactions energy: -409.160 where: short stacking energy: -152.331 Base-Backbone interact. energy: -0.002 local terms energy: -148.547354 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -556.788675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.788675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.995238 (E_RNA) where: Base-Base interactions energy: -407.676 where: short stacking energy: -151.095 Base-Backbone interact. energy: -0.014 local terms energy: -149.304589 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -550.733781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.733781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.847182 (E_RNA) where: Base-Base interactions energy: -399.891 where: short stacking energy: -152.982 Base-Backbone interact. energy: -0.043 local terms energy: -150.913569 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -48.676 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: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -534.950137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.950137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.351464 (E_RNA) where: Base-Base interactions energy: -405.492 where: short stacking energy: -149.394 Base-Backbone interact. energy: 0.144 local terms energy: -130.003202 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -49.275 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: 314 Temperature: 1.350000 Total energy: -450.987904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.987904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.346870 (E_RNA) where: Base-Base interactions energy: -330.640 where: short stacking energy: -120.486 Base-Backbone interact. energy: 0.565 local terms energy: -127.271795 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -33.150 Dist. restrs. and SS energy: 6.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -582.979948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.979948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.121868 (E_RNA) where: Base-Base interactions energy: -433.870 where: short stacking energy: -166.089 Base-Backbone interact. energy: -0.002 local terms energy: -149.250131 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -49.595 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: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -598.574188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.574188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.036414 (E_RNA) where: Base-Base interactions energy: -433.630 where: short stacking energy: -168.804 Base-Backbone interact. energy: -0.002 local terms energy: -165.405046 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -51.163 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: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -587.256853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.256853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.571553 (E_RNA) where: Base-Base interactions energy: -423.997 where: short stacking energy: -164.234 Base-Backbone interact. energy: -0.043 local terms energy: -163.531698 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -581.135733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.135733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.493865 (E_RNA) where: Base-Base interactions energy: -414.071 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.048 local terms energy: -167.375036 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -564.064297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.064297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.439478 (E_RNA) where: Base-Base interactions energy: -411.317 where: short stacking energy: -162.474 Base-Backbone interact. energy: -0.004 local terms energy: -153.119094 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -566.281909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.281909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.634341 (E_RNA) where: Base-Base interactions energy: -409.466 where: short stacking energy: -154.430 Base-Backbone interact. energy: -0.001 local terms energy: -157.167668 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -538.221458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.221458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.985918 (E_RNA) where: Base-Base interactions energy: -402.961 where: short stacking energy: -152.566 Base-Backbone interact. energy: -0.011 local terms energy: -136.810284 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -44.116 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -544.240354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.240354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.805845 (E_RNA) where: Base-Base interactions energy: -392.619 where: short stacking energy: -146.699 Base-Backbone interact. energy: -0.001 local terms energy: -152.185984 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -536.921085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.921085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.552668 (E_RNA) where: Base-Base interactions energy: -398.458 where: short stacking energy: -148.129 Base-Backbone interact. energy: -0.006 local terms energy: -139.087866 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -47.676 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: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -478.694941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.694941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.247807 (E_RNA) where: Base-Base interactions energy: -353.407 where: short stacking energy: -129.057 Base-Backbone interact. energy: -0.316 local terms energy: -126.524944 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 1.553 (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: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -595.606991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.606991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.837778 (E_RNA) where: Base-Base interactions energy: -429.379 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.001 local terms energy: -166.458363 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -50.569 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: 316 Temperature: 0.950000 Total energy: -585.869771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.869771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.914626 (E_RNA) where: Base-Base interactions energy: -423.201 where: short stacking energy: -159.552 Base-Backbone interact. energy: -0.002 local terms energy: -162.712289 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -588.441925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.441925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.749756 (E_RNA) where: Base-Base interactions energy: -426.421 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.001 local terms energy: -162.327687 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -573.223674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.223674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.398194 (E_RNA) where: Base-Base interactions energy: -417.139 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.002 local terms energy: -156.257203 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -574.795824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.795824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.187864 (E_RNA) where: Base-Base interactions energy: -418.387 where: short stacking energy: -163.681 Base-Backbone interact. energy: -0.044 local terms energy: -156.757600 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -565.449202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.449202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.507010 (E_RNA) where: Base-Base interactions energy: -411.721 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.001 local terms energy: -153.784911 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -551.498327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.498327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.980646 (E_RNA) where: Base-Base interactions energy: -401.493 where: short stacking energy: -150.581 Base-Backbone interact. energy: -0.005 local terms energy: -150.685386 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -547.818499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.818499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.247716 (E_RNA) where: Base-Base interactions energy: -401.209 where: short stacking energy: -149.315 Base-Backbone interact. energy: -0.068 local terms energy: -148.500943 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -538.234292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.234292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.706858 (E_RNA) where: Base-Base interactions energy: -392.200 where: short stacking energy: -143.888 Base-Backbone interact. energy: -0.001 local terms energy: -146.506520 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -465.585735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.585735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.010943 (E_RNA) where: Base-Base interactions energy: -353.892 where: short stacking energy: -131.046 Base-Backbone interact. energy: 0.802 local terms energy: -116.920887 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -594.622160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.622160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.622160 (E_RNA) where: Base-Base interactions energy: -438.121 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.001 local terms energy: -156.499314 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -586.125747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.125747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.207840 (E_RNA) where: Base-Base interactions energy: -430.188 where: short stacking energy: -163.201 Base-Backbone interact. energy: -0.001 local terms energy: -156.018517 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -580.168689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.168689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.222448 (E_RNA) where: Base-Base interactions energy: -429.459 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.123 local terms energy: -150.640048 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -49.186 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: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -575.513066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.513066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.765366 (E_RNA) where: Base-Base interactions energy: -414.588 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.001 local terms energy: -161.176333 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -49.195 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: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -570.451056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.451056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.846416 (E_RNA) where: Base-Base interactions energy: -415.318 where: short stacking energy: -155.822 Base-Backbone interact. energy: -0.041 local terms energy: -155.487482 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -571.728963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.728963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.251618 (E_RNA) where: Base-Base interactions energy: -421.973 where: short stacking energy: -156.584 Base-Backbone interact. energy: -0.002 local terms energy: -150.276242 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -562.201965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.201965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.062065 (E_RNA) where: Base-Base interactions energy: -413.172 where: short stacking energy: -155.544 Base-Backbone interact. energy: -0.032 local terms energy: -149.858189 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -546.805006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.805006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.620085 (E_RNA) where: Base-Base interactions energy: -402.495 where: short stacking energy: -156.358 Base-Backbone interact. energy: 0.275 local terms energy: -145.400131 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -48.777 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: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -541.728375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.728375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.189251 (E_RNA) where: Base-Base interactions energy: -395.832 where: short stacking energy: -149.962 Base-Backbone interact. energy: -0.004 local terms energy: -146.354131 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -45.435 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: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -461.757357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.757357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.145798 (E_RNA) where: Base-Base interactions energy: -341.249 where: short stacking energy: -125.614 Base-Backbone interact. energy: -0.857 local terms energy: -123.039303 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -595.386351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.386351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.644917 (E_RNA) where: Base-Base interactions energy: -426.423 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.000 local terms energy: -169.221498 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -585.856221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.856221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.924595 (E_RNA) where: Base-Base interactions energy: -426.624 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.001 local terms energy: -159.299322 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -50.484 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: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -583.301588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.301588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.441540 (E_RNA) where: Base-Base interactions energy: -428.248 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.004 local terms energy: -155.188958 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -50.574 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: 318 Temperature: 1.050000 Total energy: -575.110289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.110289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.467084 (E_RNA) where: Base-Base interactions energy: -424.087 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.314 local terms energy: -151.066311 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -48.758 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: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -580.327990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.327990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.928363 (E_RNA) where: Base-Base interactions energy: -409.839 where: short stacking energy: -158.362 Base-Backbone interact. energy: -0.018 local terms energy: -171.071641 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -53.501 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: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -558.888167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.888167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.099082 (E_RNA) where: Base-Base interactions energy: -417.629 where: short stacking energy: -157.925 Base-Backbone interact. energy: -0.047 local terms energy: -141.423319 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -557.949421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.949421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.585482 (E_RNA) where: Base-Base interactions energy: -411.216 where: short stacking energy: -152.710 Base-Backbone interact. energy: -0.050 local terms energy: -147.318794 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -550.065008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.065008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.258155 (E_RNA) where: Base-Base interactions energy: -406.018 where: short stacking energy: -150.971 Base-Backbone interact. energy: -0.003 local terms energy: -144.236738 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -553.262232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.262232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.732570 (E_RNA) where: Base-Base interactions energy: -419.813 where: short stacking energy: -156.608 Base-Backbone interact. energy: -0.002 local terms energy: -133.916947 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -7.574 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -48.335 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: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -458.778769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.778769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.296117 (E_RNA) where: Base-Base interactions energy: -342.323 where: short stacking energy: -129.680 Base-Backbone interact. energy: -0.339 local terms energy: -122.633247 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -597.824804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.824804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.046619 (E_RNA) where: Base-Base interactions energy: -431.613 where: short stacking energy: -166.141 Base-Backbone interact. energy: -0.001 local terms energy: -166.432869 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -52.936 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -590.148953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.148953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.391683 (E_RNA) where: Base-Base interactions energy: -435.950 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.001 local terms energy: -154.440569 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -581.608359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.608359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.729135 (E_RNA) where: Base-Base interactions energy: -435.582 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.004 local terms energy: -146.143165 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -580.587353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.587353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.596447 (E_RNA) where: Base-Base interactions energy: -421.126 where: short stacking energy: -156.867 Base-Backbone interact. energy: -0.001 local terms energy: -160.469173 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -576.301299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.301299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.498862 (E_RNA) where: Base-Base interactions energy: -421.292 where: short stacking energy: -155.541 Base-Backbone interact. energy: -0.005 local terms energy: -155.201721 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -569.175232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.175232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.465758 (E_RNA) where: Base-Base interactions energy: -409.857 where: short stacking energy: -151.795 Base-Backbone interact. energy: -0.003 local terms energy: -159.606311 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -560.677537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.677537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.208536 (E_RNA) where: Base-Base interactions energy: -412.607 where: short stacking energy: -159.727 Base-Backbone interact. energy: -0.004 local terms energy: -148.597232 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -550.474565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.474565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.751182 (E_RNA) where: Base-Base interactions energy: -400.218 where: short stacking energy: -152.931 Base-Backbone interact. energy: -0.243 local terms energy: -150.290798 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -48.170 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: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -545.252763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.252763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.713325 (E_RNA) where: Base-Base interactions energy: -409.237 where: short stacking energy: -154.713 Base-Backbone interact. energy: -0.001 local terms energy: -136.681988 where: bonds (distance) C4'-P energy: -7.868 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -469.408012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.408012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.417303 (E_RNA) where: Base-Base interactions energy: -350.911 where: short stacking energy: -119.416 Base-Backbone interact. energy: -0.299 local terms energy: -123.206620 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -32.562 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: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -599.251809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.251809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.449019 (E_RNA) where: Base-Base interactions energy: -432.936 where: short stacking energy: -161.583 Base-Backbone interact. energy: -0.001 local terms energy: -166.512192 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -584.555183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.555183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.741108 (E_RNA) where: Base-Base interactions energy: -425.310 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.034 local terms energy: -159.397000 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -584.476026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.476026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.802294 (E_RNA) where: Base-Base interactions energy: -425.690 where: short stacking energy: -159.863 Base-Backbone interact. energy: -0.240 local terms energy: -158.872592 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -582.598913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.598913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.930470 (E_RNA) where: Base-Base interactions energy: -426.255 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.001 local terms energy: -156.675326 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -571.965629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.965629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.281127 (E_RNA) where: Base-Base interactions energy: -421.822 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.001 local terms energy: -150.459038 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -51.781 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: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -566.365091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.365091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.531291 (E_RNA) where: Base-Base interactions energy: -412.633 where: short stacking energy: -155.690 Base-Backbone interact. energy: -0.002 local terms energy: -153.896819 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -562.618104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.618104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.712594 (E_RNA) where: Base-Base interactions energy: -413.053 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.009 local terms energy: -149.651213 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -562.442821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.442821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.097868 (E_RNA) where: Base-Base interactions energy: -411.188 where: short stacking energy: -159.081 Base-Backbone interact. energy: -0.003 local terms energy: -151.906519 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -47.858 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: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -539.363077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.363077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.948647 (E_RNA) where: Base-Base interactions energy: -400.614 where: short stacking energy: -154.823 Base-Backbone interact. energy: -0.002 local terms energy: -139.332928 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -457.301103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.301103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.932395 (E_RNA) where: Base-Base interactions energy: -353.921 where: short stacking energy: -127.546 Base-Backbone interact. energy: 0.579 local terms energy: -111.590606 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 7.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -603.107850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.107850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.137446 (E_RNA) where: Base-Base interactions energy: -433.339 where: short stacking energy: -170.430 Base-Backbone interact. energy: -0.009 local terms energy: -169.789247 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -51.719 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: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -593.846257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.846257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.165781 (E_RNA) where: Base-Base interactions energy: -430.722 where: short stacking energy: -167.594 Base-Backbone interact. energy: -0.122 local terms energy: -163.322177 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -50.911 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: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -585.504864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.504864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.782352 (E_RNA) where: Base-Base interactions energy: -425.535 where: short stacking energy: -163.820 Base-Backbone interact. energy: -0.137 local terms energy: -160.110878 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -580.585499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.585499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.992873 (E_RNA) where: Base-Base interactions energy: -421.944 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.000 local terms energy: -159.048351 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -574.339312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.339312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.956074 (E_RNA) where: Base-Base interactions energy: -417.317 where: short stacking energy: -157.216 Base-Backbone interact. energy: -0.001 local terms energy: -157.638186 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -49.679 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: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -572.933141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.933141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.267839 (E_RNA) where: Base-Base interactions energy: -424.311 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.007 local terms energy: -148.949913 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -52.256 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: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -550.356012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.356012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.596983 (E_RNA) where: Base-Base interactions energy: -410.783 where: short stacking energy: -150.399 Base-Backbone interact. energy: -0.003 local terms energy: -139.811294 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -536.881161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.881161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.154927 (E_RNA) where: Base-Base interactions energy: -400.985 where: short stacking energy: -150.895 Base-Backbone interact. energy: -0.018 local terms energy: -137.135210 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -546.245982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.245982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.254611 (E_RNA) where: Base-Base interactions energy: -411.871 where: short stacking energy: -158.125 Base-Backbone interact. energy: -0.002 local terms energy: -134.381845 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -49.080 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: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -477.642386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.642386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.087266 (E_RNA) where: Base-Base interactions energy: -349.119 where: short stacking energy: -130.125 Base-Backbone interact. energy: -0.361 local terms energy: -129.607934 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -606.313291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.313291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.445193 (E_RNA) where: Base-Base interactions energy: -437.190 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.238 local terms energy: -169.017149 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -50.507 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: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -585.598325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.598325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.743824 (E_RNA) where: Base-Base interactions energy: -424.451 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.290 local terms energy: -161.002383 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -582.893825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.893825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.137007 (E_RNA) where: Base-Base interactions energy: -426.707 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.003 local terms energy: -156.426693 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -47.851 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: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -589.548182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.548182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.709950 (E_RNA) where: Base-Base interactions energy: -427.470 where: short stacking energy: -158.818 Base-Backbone interact. energy: -0.000 local terms energy: -162.239268 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -570.050794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.050794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.272156 (E_RNA) where: Base-Base interactions energy: -413.920 where: short stacking energy: -156.317 Base-Backbone interact. energy: -0.002 local terms energy: -156.551284 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -556.316931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.316931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.672073 (E_RNA) where: Base-Base interactions energy: -412.637 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.239 local terms energy: -143.796351 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -48.625 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: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -552.221896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.221896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.383509 (E_RNA) where: Base-Base interactions energy: -409.498 where: short stacking energy: -148.476 Base-Backbone interact. energy: -0.001 local terms energy: -142.884590 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -546.112837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.112837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.269409 (E_RNA) where: Base-Base interactions energy: -404.040 where: short stacking energy: -150.557 Base-Backbone interact. energy: -0.010 local terms energy: -142.219879 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -51.015 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: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -528.277505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.277505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.971249 (E_RNA) where: Base-Base interactions energy: -396.972 where: short stacking energy: -145.484 Base-Backbone interact. energy: -0.002 local terms energy: -131.997358 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -451.995217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.995217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.708651 (E_RNA) where: Base-Base interactions energy: -337.387 where: short stacking energy: -121.252 Base-Backbone interact. energy: -0.831 local terms energy: -115.490381 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -598.036284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.036284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.113111 (E_RNA) where: Base-Base interactions energy: -428.171 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.000 local terms energy: -169.942262 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -593.675313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.675313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.845585 (E_RNA) where: Base-Base interactions energy: -432.664 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.000 local terms energy: -161.180976 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -588.087613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.087613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.150107 (E_RNA) where: Base-Base interactions energy: -422.728 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.244 local terms energy: -165.178187 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -51.754 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: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -570.735459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.735459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.952474 (E_RNA) where: Base-Base interactions energy: -419.692 where: short stacking energy: -163.870 Base-Backbone interact. energy: -0.000 local terms energy: -151.260242 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -570.238086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.238086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.577735 (E_RNA) where: Base-Base interactions energy: -419.224 where: short stacking energy: -158.656 Base-Backbone interact. energy: -0.015 local terms energy: -151.338590 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -561.444988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.444988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.836892 (E_RNA) where: Base-Base interactions energy: -412.560 where: short stacking energy: -153.841 Base-Backbone interact. energy: -0.042 local terms energy: -149.235014 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -553.138199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.138199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.297367 (E_RNA) where: Base-Base interactions energy: -406.079 where: short stacking energy: -156.622 Base-Backbone interact. energy: -0.001 local terms energy: -147.217014 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -46.935 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: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -557.623391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.623391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.873689 (E_RNA) where: Base-Base interactions energy: -407.709 where: short stacking energy: -154.769 Base-Backbone interact. energy: -0.001 local terms energy: -150.163403 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -49.483 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: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -543.520720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.520720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.847207 (E_RNA) where: Base-Base interactions energy: -402.461 where: short stacking energy: -152.167 Base-Backbone interact. energy: -0.000 local terms energy: -141.386365 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -45.177 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: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -473.572471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.572471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.255149 (E_RNA) where: Base-Base interactions energy: -357.052 where: short stacking energy: -127.860 Base-Backbone interact. energy: 0.216 local terms energy: -122.419369 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -601.459158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.459158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.600639 (E_RNA) where: Base-Base interactions energy: -432.457 where: short stacking energy: -164.875 Base-Backbone interact. energy: -0.002 local terms energy: -169.141373 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -593.412099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.412099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.720638 (E_RNA) where: Base-Base interactions energy: -435.283 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.004 local terms energy: -158.434268 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -50.979 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: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -586.663918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.663918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.213526 (E_RNA) where: Base-Base interactions energy: -424.237 where: short stacking energy: -168.556 Base-Backbone interact. energy: -0.000 local terms energy: -162.976388 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -48.948 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: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -589.994419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.994419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.098728 (E_RNA) where: Base-Base interactions energy: -433.327 where: short stacking energy: -165.758 Base-Backbone interact. energy: -0.002 local terms energy: -157.033791 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -571.832713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.832713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.299962 (E_RNA) where: Base-Base interactions energy: -418.230 where: short stacking energy: -160.943 Base-Backbone interact. energy: -0.011 local terms energy: -154.059452 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -566.404329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.404329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.598221 (E_RNA) where: Base-Base interactions energy: -409.276 where: short stacking energy: -154.223 Base-Backbone interact. energy: -0.001 local terms energy: -157.321772 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -557.732059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.732059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.593824 (E_RNA) where: Base-Base interactions energy: -393.982 where: short stacking energy: -147.588 Base-Backbone interact. energy: -0.001 local terms energy: -164.610474 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -548.062564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.062564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.324103 (E_RNA) where: Base-Base interactions energy: -402.527 where: short stacking energy: -154.583 Base-Backbone interact. energy: -0.000 local terms energy: -145.796828 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -47.581 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: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -491.438389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.438389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.915130 (E_RNA) where: Base-Base interactions energy: -369.186 where: short stacking energy: -131.387 Base-Backbone interact. energy: -0.298 local terms energy: -123.618980 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -540.281796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.281796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.750264 (E_RNA) where: Base-Base interactions energy: -400.897 where: short stacking energy: -153.358 Base-Backbone interact. energy: -0.001 local terms energy: -139.851840 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -600.996630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.996630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.113824 (E_RNA) where: Base-Base interactions energy: -427.798 where: short stacking energy: -165.865 Base-Backbone interact. energy: -0.074 local terms energy: -173.241679 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -583.891573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.891573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.004329 (E_RNA) where: Base-Base interactions energy: -417.234 where: short stacking energy: -161.538 Base-Backbone interact. energy: -0.001 local terms energy: -166.769590 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -587.515425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.515425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.705586 (E_RNA) where: Base-Base interactions energy: -429.925 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.167 local terms energy: -157.613476 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -49.956 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: 325 Temperature: 1.050000 Total energy: -576.343761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.343761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.505737 (E_RNA) where: Base-Base interactions energy: -421.977 where: short stacking energy: -158.548 Base-Backbone interact. energy: -0.013 local terms energy: -154.515992 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -585.515796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.515796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.962173 (E_RNA) where: Base-Base interactions energy: -413.623 where: short stacking energy: -158.309 Base-Backbone interact. energy: -0.157 local terms energy: -172.714560 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -569.498150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.498150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.530366 (E_RNA) where: Base-Base interactions energy: -406.232 where: short stacking energy: -153.885 Base-Backbone interact. energy: -0.003 local terms energy: -163.295238 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -50.100 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: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -558.049073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.049073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.446891 (E_RNA) where: Base-Base interactions energy: -409.223 where: short stacking energy: -155.437 Base-Backbone interact. energy: -0.001 local terms energy: -149.223500 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -49.938 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: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -478.177148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.177148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.652257 (E_RNA) where: Base-Base interactions energy: -357.690 where: short stacking energy: -132.986 Base-Backbone interact. energy: 0.577 local terms energy: -124.539609 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 3.475 (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: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -542.516583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.516583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.021634 (E_RNA) where: Base-Base interactions energy: -394.928 where: short stacking energy: -148.729 Base-Backbone interact. energy: -0.281 local terms energy: -147.812308 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -49.410 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: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -527.941603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.941603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.968078 (E_RNA) where: Base-Base interactions energy: -392.041 where: short stacking energy: -150.188 Base-Backbone interact. energy: -0.002 local terms energy: -136.925016 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -48.449 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: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -593.361893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.361893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.436715 (E_RNA) where: Base-Base interactions energy: -425.428 where: short stacking energy: -165.152 Base-Backbone interact. energy: 0.536 local terms energy: -168.544880 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -599.170127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.170127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.440823 (E_RNA) where: Base-Base interactions energy: -428.504 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.607 local terms energy: -170.329674 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -584.492617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.492617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.655643 (E_RNA) where: Base-Base interactions energy: -424.885 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.012 local terms energy: -159.758591 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -48.658 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: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -582.165340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.165340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.295142 (E_RNA) where: Base-Base interactions energy: -422.101 where: short stacking energy: -164.310 Base-Backbone interact. energy: -0.003 local terms energy: -160.190703 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -51.353 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: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -578.240413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.240413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.787757 (E_RNA) where: Base-Base interactions energy: -417.931 where: short stacking energy: -159.085 Base-Backbone interact. energy: -0.007 local terms energy: -160.849523 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -50.982 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: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -575.032135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.032135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.095360 (E_RNA) where: Base-Base interactions energy: -418.460 where: short stacking energy: -157.472 Base-Backbone interact. energy: -0.002 local terms energy: -156.633550 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -553.553900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.553900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.196525 (E_RNA) where: Base-Base interactions energy: -406.387 where: short stacking energy: -156.433 Base-Backbone interact. energy: -0.002 local terms energy: -147.807740 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -49.425 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: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -486.597962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.597962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.200438 (E_RNA) where: Base-Base interactions energy: -358.519 where: short stacking energy: -131.584 Base-Backbone interact. energy: 6.011 local terms energy: -140.113658 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.422 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -551.410370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.410370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.508679 (E_RNA) where: Base-Base interactions energy: -408.391 where: short stacking energy: -152.879 Base-Backbone interact. energy: -0.002 local terms energy: -143.783220 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -528.337671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.337671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.524557 (E_RNA) where: Base-Base interactions energy: -398.385 where: short stacking energy: -151.318 Base-Backbone interact. energy: -0.241 local terms energy: -129.898459 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -591.165662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.165662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.325047 (E_RNA) where: Base-Base interactions energy: -429.934 where: short stacking energy: -162.980 Base-Backbone interact. energy: -0.000 local terms energy: -161.390701 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -578.322843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.322843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.508486 (E_RNA) where: Base-Base interactions energy: -427.769 where: short stacking energy: -161.685 Base-Backbone interact. energy: -0.009 local terms energy: -150.730531 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -589.642486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.642486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.696722 (E_RNA) where: Base-Base interactions energy: -419.179 where: short stacking energy: -155.002 Base-Backbone interact. energy: -0.042 local terms energy: -170.475896 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -52.500 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: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -579.361352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.361352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.649798 (E_RNA) where: Base-Base interactions energy: -421.547 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.003 local terms energy: -158.100622 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -48.507 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: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -568.401537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.401537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.865023 (E_RNA) where: Base-Base interactions energy: -415.396 where: short stacking energy: -158.712 Base-Backbone interact. energy: -0.000 local terms energy: -153.468833 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -567.557946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.557946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.860277 (E_RNA) where: Base-Base interactions energy: -420.039 where: short stacking energy: -161.500 Base-Backbone interact. energy: -0.001 local terms energy: -147.820237 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -547.376505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.376505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.639609 (E_RNA) where: Base-Base interactions energy: -409.246 where: short stacking energy: -151.512 Base-Backbone interact. energy: -0.007 local terms energy: -138.386641 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -45.017 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: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -553.761261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.761261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.009519 (E_RNA) where: Base-Base interactions energy: -404.431 where: short stacking energy: -152.784 Base-Backbone interact. energy: -0.006 local terms energy: -149.728580 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -470.499655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.499655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.719872 (E_RNA) where: Base-Base interactions energy: -339.478 where: short stacking energy: -127.383 Base-Backbone interact. energy: -0.956 local terms energy: -134.474877 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -537.648839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.648839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.171461 (E_RNA) where: Base-Base interactions energy: -388.724 where: short stacking energy: -146.256 Base-Backbone interact. energy: -0.622 local terms energy: -148.825330 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -45.782 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: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -595.424162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.424162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.673613 (E_RNA) where: Base-Base interactions energy: -429.262 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.009 local terms energy: -166.402362 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -590.993940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.993940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.500195 (E_RNA) where: Base-Base interactions energy: -426.601 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.001 local terms energy: -164.898060 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -594.588756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.588756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.630572 (E_RNA) where: Base-Base interactions energy: -430.094 where: short stacking energy: -162.636 Base-Backbone interact. energy: -0.041 local terms energy: -164.495211 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -51.508 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: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -588.293850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.293850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.817665 (E_RNA) where: Base-Base interactions energy: -428.488 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.041 local terms energy: -160.288644 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -572.342095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.342095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.751280 (E_RNA) where: Base-Base interactions energy: -413.538 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.002 local terms energy: -159.540071 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.409 (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: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -568.491470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.491470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.899711 (E_RNA) where: Base-Base interactions energy: -412.066 where: short stacking energy: -152.632 Base-Backbone interact. energy: -0.212 local terms energy: -156.621735 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -550.005436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.005436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.329936 (E_RNA) where: Base-Base interactions energy: -398.065 where: short stacking energy: -154.841 Base-Backbone interact. energy: -0.004 local terms energy: -152.290859 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -549.575603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.575603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.365372 (E_RNA) where: Base-Base interactions energy: -399.032 where: short stacking energy: -153.186 Base-Backbone interact. energy: -0.109 local terms energy: -151.224415 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -49.546 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: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -535.246179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.246179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.759352 (E_RNA) where: Base-Base interactions energy: -394.183 where: short stacking energy: -142.900 Base-Backbone interact. energy: -0.001 local terms energy: -141.574721 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -486.841756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.841756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.124029 (E_RNA) where: Base-Base interactions energy: -368.434 where: short stacking energy: -142.519 Base-Backbone interact. energy: 0.677 local terms energy: -122.843974 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -596.916649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.916649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.072868 (E_RNA) where: Base-Base interactions energy: -429.352 where: short stacking energy: -162.322 Base-Backbone interact. energy: -0.001 local terms energy: -167.720005 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -599.872876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.872876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.120737 (E_RNA) where: Base-Base interactions energy: -436.609 where: short stacking energy: -167.533 Base-Backbone interact. energy: -0.000 local terms energy: -163.511196 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -50.615 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: 329 Temperature: 1.000000 Total energy: -581.875825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.875825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.124456 (E_RNA) where: Base-Base interactions energy: -414.100 where: short stacking energy: -155.015 Base-Backbone interact. energy: -0.239 local terms energy: -167.785244 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -50.130 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: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -582.146615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.146615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.196679 (E_RNA) where: Base-Base interactions energy: -420.837 where: short stacking energy: -158.692 Base-Backbone interact. energy: -0.001 local terms energy: -161.358625 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -52.143 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: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -577.929569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.929569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.315789 (E_RNA) where: Base-Base interactions energy: -419.495 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.001 local terms energy: -158.819427 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -565.026289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.026289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.368904 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.212 local terms energy: -146.383225 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -51.028 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: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -554.530239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.530239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.745777 (E_RNA) where: Base-Base interactions energy: -410.831 where: short stacking energy: -153.521 Base-Backbone interact. energy: -0.006 local terms energy: -143.909309 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -550.788238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.788238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.882532 (E_RNA) where: Base-Base interactions energy: -409.560 where: short stacking energy: -156.153 Base-Backbone interact. energy: -0.006 local terms energy: -141.315781 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -536.361386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.361386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.768647 (E_RNA) where: Base-Base interactions energy: -391.116 where: short stacking energy: -151.336 Base-Backbone interact. energy: -0.001 local terms energy: -145.652065 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -48.438 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: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -491.212069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.212069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.627578 (E_RNA) where: Base-Base interactions energy: -361.922 where: short stacking energy: -128.127 Base-Backbone interact. energy: 4.022 local terms energy: -133.727574 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -607.565889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.565889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.627998 (E_RNA) where: Base-Base interactions energy: -442.025 where: short stacking energy: -169.615 Base-Backbone interact. energy: -0.000 local terms energy: -165.602697 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -51.290 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: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -579.949869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.949869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.190777 (E_RNA) where: Base-Base interactions energy: -426.857 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.001 local terms energy: -153.357252 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -587.476060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.476060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.848451 (E_RNA) where: Base-Base interactions energy: -420.993 where: short stacking energy: -162.814 Base-Backbone interact. energy: -0.000 local terms energy: -166.855085 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -572.775691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.775691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.347174 (E_RNA) where: Base-Base interactions energy: -421.556 where: short stacking energy: -161.853 Base-Backbone interact. energy: -0.003 local terms energy: -151.787568 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -49.762 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: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -575.612039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.612039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.977605 (E_RNA) where: Base-Base interactions energy: -419.134 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.002 local terms energy: -156.841055 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -50.075 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: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -567.063097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.063097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.180425 (E_RNA) where: Base-Base interactions energy: -414.985 where: short stacking energy: -157.354 Base-Backbone interact. energy: -0.002 local terms energy: -152.896911 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -550.047967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.047967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.461696 (E_RNA) where: Base-Base interactions energy: -403.330 where: short stacking energy: -151.627 Base-Backbone interact. energy: -0.008 local terms energy: -147.124540 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -46.960 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: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -544.300754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.300754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.768325 (E_RNA) where: Base-Base interactions energy: -393.351 where: short stacking energy: -147.871 Base-Backbone interact. energy: -0.002 local terms energy: -151.415404 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -48.932 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: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -551.424719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.424719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.468490 (E_RNA) where: Base-Base interactions energy: -406.218 where: short stacking energy: -150.626 Base-Backbone interact. energy: -0.000 local terms energy: -145.250219 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -50.369 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: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -477.241714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.241714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.834323 (E_RNA) where: Base-Base interactions energy: -346.862 where: short stacking energy: -129.762 Base-Backbone interact. energy: 2.260 local terms energy: -138.841699 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -607.707181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.707181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.960267 (E_RNA) where: Base-Base interactions energy: -437.855 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.000 local terms energy: -170.104934 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -52.852 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -597.539590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.539590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.650366 (E_RNA) where: Base-Base interactions energy: -432.778 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.001 local terms energy: -164.871924 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -53.099 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -590.637439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.637439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.960975 (E_RNA) where: Base-Base interactions energy: -432.501 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.001 local terms energy: -158.459076 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -50.404 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: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -571.957623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.957623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.308849 (E_RNA) where: Base-Base interactions energy: -423.835 where: short stacking energy: -165.417 Base-Backbone interact. energy: -0.001 local terms energy: -148.472162 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -52.805 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: 331 Temperature: 1.100000 Total energy: -563.344573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.344573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.887797 (E_RNA) where: Base-Base interactions energy: -410.839 where: short stacking energy: -156.720 Base-Backbone interact. energy: -0.164 local terms energy: -152.902126 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -565.798367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.798367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.357749 (E_RNA) where: Base-Base interactions energy: -407.978 where: short stacking energy: -151.388 Base-Backbone interact. energy: -0.122 local terms energy: -158.257885 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -563.187637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.187637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.642552 (E_RNA) where: Base-Base interactions energy: -397.786 where: short stacking energy: -152.475 Base-Backbone interact. energy: -0.245 local terms energy: -165.697960 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -540.736762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.736762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.966707 (E_RNA) where: Base-Base interactions energy: -400.379 where: short stacking energy: -151.801 Base-Backbone interact. energy: -0.002 local terms energy: -140.585154 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -46.112 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: 331 Temperature: 1.300000 Total energy: -541.988093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.988093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.492991 (E_RNA) where: Base-Base interactions energy: -399.975 where: short stacking energy: -152.894 Base-Backbone interact. energy: -0.218 local terms energy: -142.299930 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -48.237 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: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -463.861883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.861883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.590949 (E_RNA) where: Base-Base interactions energy: -344.488 where: short stacking energy: -128.345 Base-Backbone interact. energy: -1.351 local terms energy: -123.751836 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -599.023799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.023799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.088789 (E_RNA) where: Base-Base interactions energy: -438.420 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.003 local terms energy: -160.665065 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -52.481 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: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -591.001285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.001285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.208953 (E_RNA) where: Base-Base interactions energy: -432.040 where: short stacking energy: -163.391 Base-Backbone interact. energy: -0.004 local terms energy: -159.164352 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -574.670602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.670602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.819715 (E_RNA) where: Base-Base interactions energy: -419.565 where: short stacking energy: -159.013 Base-Backbone interact. energy: -0.001 local terms energy: -155.311149 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -572.766817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.766817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.300659 (E_RNA) where: Base-Base interactions energy: -411.847 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.000 local terms energy: -161.453333 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -566.700062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.700062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.011458 (E_RNA) where: Base-Base interactions energy: -410.238 where: short stacking energy: -153.399 Base-Backbone interact. energy: -0.003 local terms energy: -156.770066 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -564.551022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.551022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.899404 (E_RNA) where: Base-Base interactions energy: -406.927 where: short stacking energy: -153.593 Base-Backbone interact. energy: -0.034 local terms energy: -157.938251 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -554.980743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.980743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.301585 (E_RNA) where: Base-Base interactions energy: -403.776 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.001 local terms energy: -151.524200 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -554.954753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.954753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.590930 (E_RNA) where: Base-Base interactions energy: -411.555 where: short stacking energy: -158.661 Base-Backbone interact. energy: -0.007 local terms energy: -144.029002 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -535.050307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.050307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.608759 (E_RNA) where: Base-Base interactions energy: -393.782 where: short stacking energy: -148.376 Base-Backbone interact. energy: -0.042 local terms energy: -141.784440 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -467.184485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.184485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.773771 (E_RNA) where: Base-Base interactions energy: -336.276 where: short stacking energy: -122.755 Base-Backbone interact. energy: 1.492 local terms energy: -136.989767 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 4.589 (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: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -606.138630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.138630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.272571 (E_RNA) where: Base-Base interactions energy: -435.966 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.002 local terms energy: -170.304221 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -49.886 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: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -582.855154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.855154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.207620 (E_RNA) where: Base-Base interactions energy: -426.553 where: short stacking energy: -164.744 Base-Backbone interact. energy: -0.009 local terms energy: -157.384812 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -582.544363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.544363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.862128 (E_RNA) where: Base-Base interactions energy: -425.269 where: short stacking energy: -162.047 Base-Backbone interact. energy: -0.084 local terms energy: -157.508325 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -580.216668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.216668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.434944 (E_RNA) where: Base-Base interactions energy: -422.842 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.122 local terms energy: -157.471159 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -561.219320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.219320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.470261 (E_RNA) where: Base-Base interactions energy: -415.024 where: short stacking energy: -159.434 Base-Backbone interact. energy: -0.023 local terms energy: -146.422711 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -49.749 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: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -570.143930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.143930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.527116 (E_RNA) where: Base-Base interactions energy: -415.178 where: short stacking energy: -161.131 Base-Backbone interact. energy: -0.000 local terms energy: -155.349219 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -559.645517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.645517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.285910 (E_RNA) where: Base-Base interactions energy: -410.374 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.004 local terms energy: -149.907802 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -541.984682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.984682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.460245 (E_RNA) where: Base-Base interactions energy: -395.921 where: short stacking energy: -145.438 Base-Backbone interact. energy: -0.165 local terms energy: -146.373929 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -48.610 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: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -535.345936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.345936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.714850 (E_RNA) where: Base-Base interactions energy: -406.961 where: short stacking energy: -156.937 Base-Backbone interact. energy: -0.003 local terms energy: -128.750716 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -477.757936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.757936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.890324 (E_RNA) where: Base-Base interactions energy: -348.644 where: short stacking energy: -131.770 Base-Backbone interact. energy: 1.162 local terms energy: -131.408858 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -591.995646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.995646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.230056 (E_RNA) where: Base-Base interactions energy: -423.477 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.001 local terms energy: -169.799745 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -594.949587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.949587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.340316 (E_RNA) where: Base-Base interactions energy: -437.420 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.005 local terms energy: -157.915342 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -52.048 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -583.790714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.790714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.508517 (E_RNA) where: Base-Base interactions energy: -425.129 where: short stacking energy: -169.554 Base-Backbone interact. energy: -0.000 local terms energy: -159.378978 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -571.024140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.024140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.240939 (E_RNA) where: Base-Base interactions energy: -417.086 where: short stacking energy: -150.768 Base-Backbone interact. energy: -0.002 local terms energy: -154.152903 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -580.864746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.864746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.270621 (E_RNA) where: Base-Base interactions energy: -418.865 where: short stacking energy: -162.797 Base-Backbone interact. energy: -0.001 local terms energy: -162.405447 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -559.028572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.028572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.312036 (E_RNA) where: Base-Base interactions energy: -412.722 where: short stacking energy: -160.163 Base-Backbone interact. energy: -0.001 local terms energy: -146.588953 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -48.259 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: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -552.044458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.044458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.726309 (E_RNA) where: Base-Base interactions energy: -413.679 where: short stacking energy: -154.097 Base-Backbone interact. energy: -0.002 local terms energy: -140.259184 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -539.481113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.481113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.766827 (E_RNA) where: Base-Base interactions energy: -399.322 where: short stacking energy: -150.171 Base-Backbone interact. energy: -0.017 local terms energy: -140.427833 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -48.624 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: 334 Temperature: 1.300000 Total energy: -551.776746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.776746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.318127 (E_RNA) where: Base-Base interactions energy: -406.280 where: short stacking energy: -157.401 Base-Backbone interact. energy: -0.001 local terms energy: -146.037250 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -48.004 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: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -468.628573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.628573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.752032 (E_RNA) where: Base-Base interactions energy: -352.659 where: short stacking energy: -126.853 Base-Backbone interact. energy: -0.013 local terms energy: -117.079521 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -35.827 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: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -594.416000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.416000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.467651 (E_RNA) where: Base-Base interactions energy: -430.572 where: short stacking energy: -162.433 Base-Backbone interact. energy: -0.001 local terms energy: -163.895184 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -592.905122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.905122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.299056 (E_RNA) where: Base-Base interactions energy: -426.983 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.010 local terms energy: -166.305174 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -587.006652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.006652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.422048 (E_RNA) where: Base-Base interactions energy: -424.341 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.000 local terms energy: -163.081069 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -578.706709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.706709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.773311 (E_RNA) where: Base-Base interactions energy: -424.032 where: short stacking energy: -159.086 Base-Backbone interact. energy: -0.404 local terms energy: -154.337305 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -567.712755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.712755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.064880 (E_RNA) where: Base-Base interactions energy: -414.247 where: short stacking energy: -156.948 Base-Backbone interact. energy: -0.001 local terms energy: -153.816884 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -564.161008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.161008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.468159 (E_RNA) where: Base-Base interactions energy: -412.599 where: short stacking energy: -153.599 Base-Backbone interact. energy: -0.123 local terms energy: -151.746734 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -49.348 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: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -550.888370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.888370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.237714 (E_RNA) where: Base-Base interactions energy: -402.672 where: short stacking energy: -148.390 Base-Backbone interact. energy: -0.003 local terms energy: -148.563012 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -557.959996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.959996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.062153 (E_RNA) where: Base-Base interactions energy: -403.592 where: short stacking energy: -148.798 Base-Backbone interact. energy: -0.003 local terms energy: -154.466882 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -47.733 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: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -532.881375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.881375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.087485 (E_RNA) where: Base-Base interactions energy: -390.960 where: short stacking energy: -143.787 Base-Backbone interact. energy: -0.082 local terms energy: -142.045485 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -483.070637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.070637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.188776 (E_RNA) where: Base-Base interactions energy: -363.230 where: short stacking energy: -135.370 Base-Backbone interact. energy: 4.866 local terms energy: -126.825086 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -594.216113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.216113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.573942 (E_RNA) where: Base-Base interactions energy: -424.736 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.004 local terms energy: -169.841207 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -587.945192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.945192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.370780 (E_RNA) where: Base-Base interactions energy: -417.140 where: short stacking energy: -162.264 Base-Backbone interact. energy: -0.004 local terms energy: -171.226910 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -50.898 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: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -588.104280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.104280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.443735 (E_RNA) where: Base-Base interactions energy: -421.186 where: short stacking energy: -163.993 Base-Backbone interact. energy: -0.129 local terms energy: -167.129085 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -52.219 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: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -570.450477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.450477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.772842 (E_RNA) where: Base-Base interactions energy: -412.704 where: short stacking energy: -153.912 Base-Backbone interact. energy: -0.000 local terms energy: -159.370316 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -568.952239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.952239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.129629 (E_RNA) where: Base-Base interactions energy: -407.952 where: short stacking energy: -157.084 Base-Backbone interact. energy: -0.017 local terms energy: -161.335895 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -556.296123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.296123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.802377 (E_RNA) where: Base-Base interactions energy: -408.040 where: short stacking energy: -152.902 Base-Backbone interact. energy: -0.037 local terms energy: -148.725499 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -48.186 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: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -559.659865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.659865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.890162 (E_RNA) where: Base-Base interactions energy: -412.436 where: short stacking energy: -156.731 Base-Backbone interact. energy: -0.001 local terms energy: -147.453233 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -547.090684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.090684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.521107 (E_RNA) where: Base-Base interactions energy: -402.715 where: short stacking energy: -152.414 Base-Backbone interact. energy: -0.001 local terms energy: -144.804845 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -524.432519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.432519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.874641 (E_RNA) where: Base-Base interactions energy: -397.343 where: short stacking energy: -149.230 Base-Backbone interact. energy: -0.407 local terms energy: -127.124026 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -478.846041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.846041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.272426 (E_RNA) where: Base-Base interactions energy: -361.998 where: short stacking energy: -131.947 Base-Backbone interact. energy: -1.784 local terms energy: -116.491170 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -599.979795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.979795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.046570 (E_RNA) where: Base-Base interactions energy: -429.134 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.000 local terms energy: -170.912028 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -51.731 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: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -587.988915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.988915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.012344 (E_RNA) where: Base-Base interactions energy: -429.430 where: short stacking energy: -164.372 Base-Backbone interact. energy: -0.001 local terms energy: -158.581153 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -582.545612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.545612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.693396 (E_RNA) where: Base-Base interactions energy: -424.335 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.212 local terms energy: -158.145905 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -50.363 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: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -575.594452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.594452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.742790 (E_RNA) where: Base-Base interactions energy: -418.664 where: short stacking energy: -158.659 Base-Backbone interact. energy: -0.000 local terms energy: -157.078697 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -560.990068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.990068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.274831 (E_RNA) where: Base-Base interactions energy: -412.026 where: short stacking energy: -155.119 Base-Backbone interact. energy: -0.288 local terms energy: -148.960238 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -49.124 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: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -548.331365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.331365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.626680 (E_RNA) where: Base-Base interactions energy: -404.405 where: short stacking energy: -149.008 Base-Backbone interact. energy: -0.002 local terms energy: -144.220526 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -48.712 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: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -555.956469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.956469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.182128 (E_RNA) where: Base-Base interactions energy: -404.195 where: short stacking energy: -156.995 Base-Backbone interact. energy: -0.016 local terms energy: -151.971338 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -49.858 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: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -540.780112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.780112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.096060 (E_RNA) where: Base-Base interactions energy: -400.495 where: short stacking energy: -155.858 Base-Backbone interact. energy: -0.244 local terms energy: -140.357693 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -49.916 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: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -536.307305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.307305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.657617 (E_RNA) where: Base-Base interactions energy: -398.995 where: short stacking energy: -148.279 Base-Backbone interact. energy: -0.018 local terms energy: -137.644377 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -45.873 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: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -476.235401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.235401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.954116 (E_RNA) where: Base-Base interactions energy: -345.041 where: short stacking energy: -125.031 Base-Backbone interact. energy: -0.509 local terms energy: -135.403351 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 4.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -595.749959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.749959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.991640 (E_RNA) where: Base-Base interactions energy: -440.427 where: short stacking energy: -169.106 Base-Backbone interact. energy: -0.000 local terms energy: -155.563747 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -587.970868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.970868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.088484 (E_RNA) where: Base-Base interactions energy: -424.178 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.001 local terms energy: -163.909295 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -51.313 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: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -576.194427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.194427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.209376 (E_RNA) where: Base-Base interactions energy: -425.078 where: short stacking energy: -160.338 Base-Backbone interact. energy: -0.006 local terms energy: -151.318794 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -576.297698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.297698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.435281 (E_RNA) where: Base-Base interactions energy: -424.560 where: short stacking energy: -165.061 Base-Backbone interact. energy: -0.042 local terms energy: -151.833370 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -562.234211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.234211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.606513 (E_RNA) where: Base-Base interactions energy: -401.237 where: short stacking energy: -152.674 Base-Backbone interact. energy: -0.002 local terms energy: -161.368014 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -50.862 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: 338 Temperature: 1.150000 Total energy: -562.132057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.132057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.499887 (E_RNA) where: Base-Base interactions energy: -414.933 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.002 local terms energy: -147.565490 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -48.934 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: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -561.517238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.517238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.559873 (E_RNA) where: Base-Base interactions energy: -408.197 where: short stacking energy: -148.087 Base-Backbone interact. energy: -0.002 local terms energy: -153.360658 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -49.866 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: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -546.632671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.632671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.783991 (E_RNA) where: Base-Base interactions energy: -405.626 where: short stacking energy: -152.587 Base-Backbone interact. energy: -0.005 local terms energy: -141.153230 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -46.210 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: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -498.126506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.126506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.722204 (E_RNA) where: Base-Base interactions energy: -363.875 where: short stacking energy: -124.020 Base-Backbone interact. energy: 1.415 local terms energy: -136.262221 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -531.455209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.455209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.224680 (E_RNA) where: Base-Base interactions energy: -396.362 where: short stacking energy: -151.955 Base-Backbone interact. energy: -0.154 local terms energy: -135.708623 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -595.430856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.430856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.705415 (E_RNA) where: Base-Base interactions energy: -430.038 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.001 local terms energy: -165.666360 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -594.236236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.236236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.500649 (E_RNA) where: Base-Base interactions energy: -426.497 where: short stacking energy: -162.778 Base-Backbone interact. energy: -0.010 local terms energy: -167.993444 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -50.925 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: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -585.839786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.839786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.060915 (E_RNA) where: Base-Base interactions energy: -425.715 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.001 local terms energy: -161.749412 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -582.210462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.210462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.458478 (E_RNA) where: Base-Base interactions energy: -424.299 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.003 local terms energy: -158.156910 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -558.988581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.988581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.145664 (E_RNA) where: Base-Base interactions energy: -403.620 where: short stacking energy: -156.203 Base-Backbone interact. energy: -0.239 local terms energy: -155.286492 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -560.755991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.755991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.990358 (E_RNA) where: Base-Base interactions energy: -400.112 where: short stacking energy: -147.049 Base-Backbone interact. energy: -0.001 local terms energy: -160.877058 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -51.206 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: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -561.256277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.256277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.490624 (E_RNA) where: Base-Base interactions energy: -412.353 where: short stacking energy: -154.673 Base-Backbone interact. energy: -0.289 local terms energy: -148.848016 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -540.565787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.565787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.753695 (E_RNA) where: Base-Base interactions energy: -400.205 where: short stacking energy: -145.114 Base-Backbone interact. energy: -0.045 local terms energy: -140.503530 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -48.315 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: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -500.666136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.666136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.875273 (E_RNA) where: Base-Base interactions energy: -367.245 where: short stacking energy: -143.275 Base-Backbone interact. energy: 5.962 local terms energy: -145.592697 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -497.854730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.854730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.641654 (E_RNA) where: Base-Base interactions energy: -381.276 where: short stacking energy: -143.705 Base-Backbone interact. energy: -0.233 local terms energy: -118.974745 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -595.475106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.475106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.648428 (E_RNA) where: Base-Base interactions energy: -427.638 where: short stacking energy: -159.263 Base-Backbone interact. energy: -0.001 local terms energy: -168.010099 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -589.662124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.662124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.786300 (E_RNA) where: Base-Base interactions energy: -426.659 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.000 local terms energy: -163.127074 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -586.971781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.971781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.594282 (E_RNA) where: Base-Base interactions energy: -421.751 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.041 local terms energy: -165.980771 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -593.577528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.577528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.778348 (E_RNA) where: Base-Base interactions energy: -427.884 where: short stacking energy: -166.929 Base-Backbone interact. energy: -0.004 local terms energy: -165.890244 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -52.164 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: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -574.853659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.853659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.308765 (E_RNA) where: Base-Base interactions energy: -423.116 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.001 local terms energy: -152.191445 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -566.960377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.960377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.150665 (E_RNA) where: Base-Base interactions energy: -413.656 where: short stacking energy: -154.550 Base-Backbone interact. energy: -0.001 local terms energy: -153.494242 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -564.248861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.248861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.762842 (E_RNA) where: Base-Base interactions energy: -418.157 where: short stacking energy: -156.683 Base-Backbone interact. energy: -0.003 local terms energy: -146.603036 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -541.341033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.341033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.525212 (E_RNA) where: Base-Base interactions energy: -405.692 where: short stacking energy: -151.716 Base-Backbone interact. energy: -0.002 local terms energy: -135.831144 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -513.551021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.551021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.300456 (E_RNA) where: Base-Base interactions energy: -388.519 where: short stacking energy: -147.358 Base-Backbone interact. energy: -0.199 local terms energy: -125.582400 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -11.920 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -42.162 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: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -494.231514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.231514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.124863 (E_RNA) where: Base-Base interactions energy: -365.787 where: short stacking energy: -137.796 Base-Backbone interact. energy: -0.838 local terms energy: -129.499485 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 1.893 (S_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: 341 Temperature: 0.900000 Total energy: -591.362235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.362235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.396219 (E_RNA) where: Base-Base interactions energy: -433.724 where: short stacking energy: -168.093 Base-Backbone interact. energy: -0.125 local terms energy: -157.547422 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -592.187337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.187337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.956134 (E_RNA) where: Base-Base interactions energy: -419.138 where: short stacking energy: -162.417 Base-Backbone interact. energy: -0.518 local terms energy: -173.300490 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -578.011004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.011004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.311716 (E_RNA) where: Base-Base interactions energy: -420.481 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.008 local terms energy: -157.927671 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -581.848745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.848745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.081368 (E_RNA) where: Base-Base interactions energy: -422.836 where: short stacking energy: -157.542 Base-Backbone interact. energy: -0.001 local terms energy: -159.244002 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -571.467271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.467271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.758081 (E_RNA) where: Base-Base interactions energy: -416.868 where: short stacking energy: -159.366 Base-Backbone interact. energy: 0.774 local terms energy: -155.663586 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -575.280592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.280592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.042270 (E_RNA) where: Base-Base interactions energy: -418.105 where: short stacking energy: -161.991 Base-Backbone interact. energy: -0.001 local terms energy: -157.936350 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -563.900567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.900567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.413985 (E_RNA) where: Base-Base interactions energy: -419.685 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.000 local terms energy: -144.729068 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -49.625 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: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -533.308596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.308596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.528070 (E_RNA) where: Base-Base interactions energy: -395.481 where: short stacking energy: -146.742 Base-Backbone interact. energy: -0.093 local terms energy: -137.953970 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -45.693 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: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -536.835552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.835552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.114161 (E_RNA) where: Base-Base interactions energy: -396.788 where: short stacking energy: -152.023 Base-Backbone interact. energy: -0.002 local terms energy: -140.323629 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -49.622 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: 341 Temperature: 1.350000 Total energy: -459.630183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.630183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.679874 (E_RNA) where: Base-Base interactions energy: -347.159 where: short stacking energy: -125.212 Base-Backbone interact. energy: -0.742 local terms energy: -113.859204 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -598.174461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.174461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.270276 (E_RNA) where: Base-Base interactions energy: -437.059 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.001 local terms energy: -161.421185 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -591.500412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.500412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.640313 (E_RNA) where: Base-Base interactions energy: -428.899 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.009 local terms energy: -162.732282 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -48.241 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: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -582.931926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.931926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.268357 (E_RNA) where: Base-Base interactions energy: -426.541 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.002 local terms energy: -156.725132 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -50.789 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: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -571.735899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.735899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.233312 (E_RNA) where: Base-Base interactions energy: -420.418 where: short stacking energy: -158.974 Base-Backbone interact. energy: 0.047 local terms energy: -151.861426 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -46.931 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: 342 Temperature: 1.100000 Total energy: -563.015798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.015798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.173441 (E_RNA) where: Base-Base interactions energy: -409.046 where: short stacking energy: -152.684 Base-Backbone interact. energy: 0.050 local terms energy: -154.176904 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -570.558557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.558557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.965494 (E_RNA) where: Base-Base interactions energy: -413.019 where: short stacking energy: -158.520 Base-Backbone interact. energy: 0.997 local terms energy: -158.943503 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -50.291 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: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -560.268840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.268840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.502953 (E_RNA) where: Base-Base interactions energy: -410.775 where: short stacking energy: -152.574 Base-Backbone interact. energy: -0.000 local terms energy: -149.728180 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -520.215941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.215941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.033998 (E_RNA) where: Base-Base interactions energy: -393.823 where: short stacking energy: -148.956 Base-Backbone interact. energy: -0.037 local terms energy: -127.173982 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -538.027293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.027293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.636103 (E_RNA) where: Base-Base interactions energy: -385.869 where: short stacking energy: -148.063 Base-Backbone interact. energy: -0.464 local terms energy: -152.303136 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -48.462 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: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -475.556381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.556381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.202457 (E_RNA) where: Base-Base interactions energy: -364.684 where: short stacking energy: -135.924 Base-Backbone interact. energy: -0.090 local terms energy: -113.777994 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -602.996727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.996727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.122102 (E_RNA) where: Base-Base interactions energy: -442.246 where: short stacking energy: -172.906 Base-Backbone interact. energy: -0.003 local terms energy: -160.872382 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -588.364149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.364149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.811298 (E_RNA) where: Base-Base interactions energy: -426.425 where: short stacking energy: -161.254 Base-Backbone interact. energy: 0.701 local terms energy: -163.087929 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -52.588 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -579.735645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.735645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.405766 (E_RNA) where: Base-Base interactions energy: -424.709 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.002 local terms energy: -155.694454 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -49.871 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: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -575.015916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.015916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.422375 (E_RNA) where: Base-Base interactions energy: -417.546 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.036 local terms energy: -157.840549 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -48.022 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: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -562.679446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.679446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.814434 (E_RNA) where: Base-Base interactions energy: -410.662 where: short stacking energy: -150.863 Base-Backbone interact. energy: 0.686 local terms energy: -152.838034 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -48.708 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: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -568.782069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.782069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.009880 (E_RNA) where: Base-Base interactions energy: -416.747 where: short stacking energy: -157.187 Base-Backbone interact. energy: -0.005 local terms energy: -152.258658 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -551.342331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.342331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.735691 (E_RNA) where: Base-Base interactions energy: -407.986 where: short stacking energy: -159.017 Base-Backbone interact. energy: -0.005 local terms energy: -143.745079 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -529.594259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.594259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.333309 (E_RNA) where: Base-Base interactions energy: -400.389 where: short stacking energy: -144.756 Base-Backbone interact. energy: -0.009 local terms energy: -130.245309 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -516.045026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.045026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.512134 (E_RNA) where: Base-Base interactions energy: -382.112 where: short stacking energy: -144.668 Base-Backbone interact. energy: -0.350 local terms energy: -134.050577 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -42.368 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: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -486.888837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.888837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.667725 (E_RNA) where: Base-Base interactions energy: -375.083 where: short stacking energy: -135.565 Base-Backbone interact. energy: 1.953 local terms energy: -114.538132 where: bonds (distance) C4'-P energy: -9.594 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -603.440817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.440817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.547716 (E_RNA) where: Base-Base interactions energy: -435.771 where: short stacking energy: -165.160 Base-Backbone interact. energy: -0.001 local terms energy: -167.775330 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -51.201 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: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -595.347596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.347596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.459208 (E_RNA) where: Base-Base interactions energy: -425.480 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.000 local terms energy: -169.979318 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -577.552055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.552055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.919598 (E_RNA) where: Base-Base interactions energy: -413.990 where: short stacking energy: -154.155 Base-Backbone interact. energy: -0.239 local terms energy: -163.690316 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -48.561 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: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -566.166700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.166700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.308731 (E_RNA) where: Base-Base interactions energy: -417.181 where: short stacking energy: -147.438 Base-Backbone interact. energy: -0.052 local terms energy: -149.178829 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -581.694861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.694861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.203127 (E_RNA) where: Base-Base interactions energy: -422.171 where: short stacking energy: -163.984 Base-Backbone interact. energy: -0.001 local terms energy: -160.030939 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -49.355 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: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -572.182591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.182591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.383268 (E_RNA) where: Base-Base interactions energy: -421.062 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.022 local terms energy: -151.298953 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -50.445 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: 344 Temperature: 1.200000 Total energy: -552.571221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.571221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.205544 (E_RNA) where: Base-Base interactions energy: -404.703 where: short stacking energy: -154.438 Base-Backbone interact. energy: 0.044 local terms energy: -148.547024 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -565.625473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.625473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.291744 (E_RNA) where: Base-Base interactions energy: -411.142 where: short stacking energy: -152.625 Base-Backbone interact. energy: -0.001 local terms energy: -155.148783 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -523.848029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.848029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.962976 (E_RNA) where: Base-Base interactions energy: -385.630 where: short stacking energy: -143.407 Base-Backbone interact. energy: -0.280 local terms energy: -138.053002 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -47.186 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: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -479.296465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.296465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.023917 (E_RNA) where: Base-Base interactions energy: -353.372 where: short stacking energy: -136.071 Base-Backbone interact. energy: -0.609 local terms energy: -129.042801 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -37.748 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: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -611.767546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.767546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.862153 (E_RNA) where: Base-Base interactions energy: -437.459 where: short stacking energy: -170.248 Base-Backbone interact. energy: -0.049 local terms energy: -174.354422 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -48.936 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: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -590.859736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.859736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.947785 (E_RNA) where: Base-Base interactions energy: -422.828 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.043 local terms energy: -168.077287 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -50.139 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: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -579.353614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.353614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.790397 (E_RNA) where: Base-Base interactions energy: -418.666 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.004 local terms energy: -161.120484 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -571.809321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.809321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.914214 (E_RNA) where: Base-Base interactions energy: -412.222 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.239 local terms energy: -159.452785 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -560.286161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.286161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.699069 (E_RNA) where: Base-Base interactions energy: -404.694 where: short stacking energy: -153.063 Base-Backbone interact. energy: -0.168 local terms energy: -156.458571 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -562.489589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.489589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.932805 (E_RNA) where: Base-Base interactions energy: -410.199 where: short stacking energy: -152.844 Base-Backbone interact. energy: -0.025 local terms energy: -152.709109 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -556.802250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.802250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.242720 (E_RNA) where: Base-Base interactions energy: -410.271 where: short stacking energy: -156.670 Base-Backbone interact. energy: -0.002 local terms energy: -146.969394 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -549.838692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.838692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.301456 (E_RNA) where: Base-Base interactions energy: -414.104 where: short stacking energy: -150.021 Base-Backbone interact. energy: -0.004 local terms energy: -136.193384 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -51.241 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: 345 Temperature: 1.300000 Total energy: -544.808729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.808729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.094032 (E_RNA) where: Base-Base interactions energy: -404.300 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.005 local terms energy: -140.788832 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -47.766 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: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -473.230824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.230824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.995267 (E_RNA) where: Base-Base interactions energy: -363.498 where: short stacking energy: -130.366 Base-Backbone interact. energy: -0.704 local terms energy: -109.793938 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -37.359 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: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -597.542422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.542422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.592637 (E_RNA) where: Base-Base interactions energy: -432.996 where: short stacking energy: -163.932 Base-Backbone interact. energy: -0.630 local terms energy: -163.966885 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -590.689153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.689153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.990398 (E_RNA) where: Base-Base interactions energy: -422.223 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.001 local terms energy: -168.765564 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -52.901 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: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -576.024089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.024089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.170298 (E_RNA) where: Base-Base interactions energy: -426.672 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.001 local terms energy: -149.498010 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -582.695398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.695398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.066054 (E_RNA) where: Base-Base interactions energy: -424.860 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.000 local terms energy: -158.205380 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -53.326 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -573.472661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.472661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.744165 (E_RNA) where: Base-Base interactions energy: -419.798 where: short stacking energy: -155.673 Base-Backbone interact. energy: -0.000 local terms energy: -153.946202 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -49.460 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: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -556.533370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.533370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.880915 (E_RNA) where: Base-Base interactions energy: -399.389 where: short stacking energy: -154.852 Base-Backbone interact. energy: -0.005 local terms energy: -157.744940 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -551.383512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.383512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.477013 (E_RNA) where: Base-Base interactions energy: -402.751 where: short stacking energy: -146.780 Base-Backbone interact. energy: -0.003 local terms energy: -148.723555 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -545.068697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.068697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.270340 (E_RNA) where: Base-Base interactions energy: -394.692 where: short stacking energy: -147.677 Base-Backbone interact. energy: -0.016 local terms energy: -150.562359 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -538.134280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.134280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.464983 (E_RNA) where: Base-Base interactions energy: -397.067 where: short stacking energy: -149.477 Base-Backbone interact. energy: -0.002 local terms energy: -141.396044 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -467.886119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.886119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.527006 (E_RNA) where: Base-Base interactions energy: -337.168 where: short stacking energy: -130.541 Base-Backbone interact. energy: 0.676 local terms energy: -133.034409 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 1.641 (S_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: 347 Temperature: 0.900000 Total energy: -599.690082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.690082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.832695 (E_RNA) where: Base-Base interactions energy: -429.643 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.001 local terms energy: -170.189319 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -52.899 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: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -588.500822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.500822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.832410 (E_RNA) where: Base-Base interactions energy: -427.769 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.012 local terms energy: -161.050963 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -50.648 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: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -576.574413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.574413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.926008 (E_RNA) where: Base-Base interactions energy: -418.125 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.000 local terms energy: -158.800712 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -47.894 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: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -575.935286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.935286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.259238 (E_RNA) where: Base-Base interactions energy: -412.022 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.125 local terms energy: -164.111429 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -571.092384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.092384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.328171 (E_RNA) where: Base-Base interactions energy: -417.544 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.001 local terms energy: -153.783940 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -50.309 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: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -561.944215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.944215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.086566 (E_RNA) where: Base-Base interactions energy: -413.343 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.011 local terms energy: -148.733159 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -555.023031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.023031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.474624 (E_RNA) where: Base-Base interactions energy: -399.653 where: short stacking energy: -150.287 Base-Backbone interact. energy: -0.003 local terms energy: -156.511873 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -560.389990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.389990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.466606 (E_RNA) where: Base-Base interactions energy: -410.260 where: short stacking energy: -155.041 Base-Backbone interact. energy: -0.335 local terms energy: -149.871579 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -47.977 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: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -551.042609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.042609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.242043 (E_RNA) where: Base-Base interactions energy: -395.499 where: short stacking energy: -147.353 Base-Backbone interact. energy: -0.004 local terms energy: -155.739117 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -46.848 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: 347 Temperature: 1.350000 Total energy: -470.140278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.140278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.937132 (E_RNA) where: Base-Base interactions energy: -344.256 where: short stacking energy: -124.440 Base-Backbone interact. energy: 0.904 local terms energy: -131.585143 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -592.350009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.350009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.525025 (E_RNA) where: Base-Base interactions energy: -435.482 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.001 local terms energy: -157.041758 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -51.239 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: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -588.309967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.309967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.706265 (E_RNA) where: Base-Base interactions energy: -423.107 where: short stacking energy: -163.004 Base-Backbone interact. energy: -0.161 local terms energy: -165.438182 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -51.006 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: 348 Temperature: 1.000000 Total energy: -579.111001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.111001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.759851 (E_RNA) where: Base-Base interactions energy: -413.855 where: short stacking energy: -161.989 Base-Backbone interact. energy: -0.000 local terms energy: -165.904193 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -565.711455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.711455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.973029 (E_RNA) where: Base-Base interactions energy: -414.525 where: short stacking energy: -159.158 Base-Backbone interact. energy: -0.136 local terms energy: -151.312267 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -565.823517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.823517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.430402 (E_RNA) where: Base-Base interactions energy: -410.079 where: short stacking energy: -156.756 Base-Backbone interact. energy: -0.291 local terms energy: -156.082129 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -557.586534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.586534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.463789 (E_RNA) where: Base-Base interactions energy: -405.075 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.412 local terms energy: -152.976700 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -554.793895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.793895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.552504 (E_RNA) where: Base-Base interactions energy: -405.024 where: short stacking energy: -150.930 Base-Backbone interact. energy: -0.006 local terms energy: -150.522811 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -47.859 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: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -558.355183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.355183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.789629 (E_RNA) where: Base-Base interactions energy: -401.215 where: short stacking energy: -150.124 Base-Backbone interact. energy: -0.024 local terms energy: -157.550822 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -543.853512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.853512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.760111 (E_RNA) where: Base-Base interactions energy: -409.518 where: short stacking energy: -155.836 Base-Backbone interact. energy: 0.149 local terms energy: -135.391341 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -468.131714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.131714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.070336 (E_RNA) where: Base-Base interactions energy: -353.640 where: short stacking energy: -126.643 Base-Backbone interact. energy: 0.888 local terms energy: -122.318519 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 6.939 (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: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -598.417567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.417567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.640564 (E_RNA) where: Base-Base interactions energy: -435.397 where: short stacking energy: -165.078 Base-Backbone interact. energy: -0.001 local terms energy: -163.242306 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -593.152295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.152295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.395305 (E_RNA) where: Base-Base interactions energy: -430.084 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.000 local terms energy: -163.310712 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -577.193920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.193920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.552631 (E_RNA) where: Base-Base interactions energy: -423.535 where: short stacking energy: -158.020 Base-Backbone interact. energy: -0.001 local terms energy: -154.016756 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -577.372104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.372104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.811639 (E_RNA) where: Base-Base interactions energy: -417.640 where: short stacking energy: -160.662 Base-Backbone interact. energy: -0.123 local terms energy: -160.048065 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -48.350 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: 349 Temperature: 1.100000 Total energy: -563.494064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.494064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.183032 (E_RNA) where: Base-Base interactions energy: -410.751 where: short stacking energy: -158.165 Base-Backbone interact. energy: -0.000 local terms energy: -153.672903 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -552.939554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.939554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.334032 (E_RNA) where: Base-Base interactions energy: -406.440 where: short stacking energy: -159.637 Base-Backbone interact. energy: -0.001 local terms energy: -146.893268 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -555.255543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.255543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.594604 (E_RNA) where: Base-Base interactions energy: -403.711 where: short stacking energy: -151.547 Base-Backbone interact. energy: -0.000 local terms energy: -151.883019 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -545.274312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.274312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.872382 (E_RNA) where: Base-Base interactions energy: -405.637 where: short stacking energy: -155.678 Base-Backbone interact. energy: -0.007 local terms energy: -140.250357 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -536.993539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.993539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.837670 (E_RNA) where: Base-Base interactions energy: -389.973 where: short stacking energy: -143.259 Base-Backbone interact. energy: -0.294 local terms energy: -149.452117 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.882 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -478.827690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.827690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.883892 (E_RNA) where: Base-Base interactions energy: -352.774 where: short stacking energy: -135.375 Base-Backbone interact. energy: 1.001 local terms energy: -132.111076 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 5.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -600.845900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.845900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.198490 (E_RNA) where: Base-Base interactions energy: -430.820 where: short stacking energy: -165.737 Base-Backbone interact. energy: -0.001 local terms energy: -170.377979 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -50.921 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: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -584.886628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.886628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.204645 (E_RNA) where: Base-Base interactions energy: -433.164 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.002 local terms energy: -152.039270 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -581.745522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.745522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.170628 (E_RNA) where: Base-Base interactions energy: -420.564 where: short stacking energy: -158.608 Base-Backbone interact. energy: -0.022 local terms energy: -161.585348 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -50.098 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: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -568.148976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.148976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.243623 (E_RNA) where: Base-Base interactions energy: -420.474 where: short stacking energy: -155.429 Base-Backbone interact. energy: -0.001 local terms energy: -147.769418 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -557.461991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.461991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.682630 (E_RNA) where: Base-Base interactions energy: -418.020 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.000 local terms energy: -139.662166 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -51.044 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: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -563.168214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.168214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.747230 (E_RNA) where: Base-Base interactions energy: -414.583 where: short stacking energy: -158.576 Base-Backbone interact. energy: -0.004 local terms energy: -149.429300 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -546.317557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.317557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.650536 (E_RNA) where: Base-Base interactions energy: -412.785 where: short stacking energy: -156.324 Base-Backbone interact. energy: -0.053 local terms energy: -136.307030 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.495 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -547.634014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.634014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.887327 (E_RNA) where: Base-Base interactions energy: -392.410 where: short stacking energy: -147.783 Base-Backbone interact. energy: -0.002 local terms energy: -155.475114 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -47.750 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: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -534.462300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.462300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.727504 (E_RNA) where: Base-Base interactions energy: -393.148 where: short stacking energy: -145.238 Base-Backbone interact. energy: 1.467 local terms energy: -144.047036 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -443.198806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.198806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.179005 (E_RNA) where: Base-Base interactions energy: -316.322 where: short stacking energy: -122.090 Base-Backbone interact. energy: -0.097 local terms energy: -131.760167 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -602.808864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.808864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.018352 (E_RNA) where: Base-Base interactions energy: -437.643 where: short stacking energy: -167.923 Base-Backbone interact. energy: -0.003 local terms energy: -165.372885 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -588.819540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.819540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.941157 (E_RNA) where: Base-Base interactions energy: -425.051 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.020 local terms energy: -163.869411 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -50.272 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: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -581.217882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.217882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.581179 (E_RNA) where: Base-Base interactions energy: -424.318 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.002 local terms energy: -157.260760 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -50.070 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: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -575.004048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.004048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.522188 (E_RNA) where: Base-Base interactions energy: -412.159 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.001 local terms energy: -163.888980 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -562.940483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.940483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.558050 (E_RNA) where: Base-Base interactions energy: -404.893 where: short stacking energy: -153.292 Base-Backbone interact. energy: -0.004 local terms energy: -158.661354 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -558.135534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.135534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.514332 (E_RNA) where: Base-Base interactions energy: -410.509 where: short stacking energy: -157.522 Base-Backbone interact. energy: 0.556 local terms energy: -148.560561 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -555.074798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.074798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.312995 (E_RNA) where: Base-Base interactions energy: -416.090 where: short stacking energy: -156.548 Base-Backbone interact. energy: -0.013 local terms energy: -139.210413 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -49.875 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: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -547.180659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.180659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.689534 (E_RNA) where: Base-Base interactions energy: -400.593 where: short stacking energy: -152.183 Base-Backbone interact. energy: -0.001 local terms energy: -147.855497 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -542.983579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.983579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.114571 (E_RNA) where: Base-Base interactions energy: -395.455 where: short stacking energy: -145.997 Base-Backbone interact. energy: -0.001 local terms energy: -147.658284 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -444.168824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.168824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.337718 (E_RNA) where: Base-Base interactions energy: -335.830 where: short stacking energy: -121.381 Base-Backbone interact. energy: 0.293 local terms energy: -114.801412 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 6.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -601.035870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.035870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.172618 (E_RNA) where: Base-Base interactions energy: -440.949 where: short stacking energy: -170.456 Base-Backbone interact. energy: -0.000 local terms energy: -160.223101 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -596.051451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.051451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.195925 (E_RNA) where: Base-Base interactions energy: -437.565 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.001 local terms energy: -158.630156 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -582.775246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.775246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.949115 (E_RNA) where: Base-Base interactions energy: -424.787 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.000 local terms energy: -159.044787 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -581.051884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.051884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.443189 (E_RNA) where: Base-Base interactions energy: -428.637 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.042 local terms energy: -152.763726 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -51.753 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: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -566.240519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.240519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.301673 (E_RNA) where: Base-Base interactions energy: -425.403 where: short stacking energy: -159.184 Base-Backbone interact. energy: -0.009 local terms energy: -140.889120 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -562.932597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.932597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.068814 (E_RNA) where: Base-Base interactions energy: -412.490 where: short stacking energy: -157.151 Base-Backbone interact. energy: 0.689 local terms energy: -151.268340 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -48.874 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: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -542.207853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.207853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.620165 (E_RNA) where: Base-Base interactions energy: -399.833 where: short stacking energy: -150.405 Base-Backbone interact. energy: -0.001 local terms energy: -142.785444 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -543.591784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.591784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.717257 (E_RNA) where: Base-Base interactions energy: -419.555 where: short stacking energy: -160.873 Base-Backbone interact. energy: -0.033 local terms energy: -124.129272 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -532.806873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.806873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.599501 (E_RNA) where: Base-Base interactions energy: -400.854 where: short stacking energy: -154.997 Base-Backbone interact. energy: -0.009 local terms energy: -132.736243 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -450.307318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.307318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.204651 (E_RNA) where: Base-Base interactions energy: -336.730 where: short stacking energy: -119.538 Base-Backbone interact. energy: -0.815 local terms energy: -119.418849 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -32.479 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -596.019624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.019624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.160860 (E_RNA) where: Base-Base interactions energy: -424.174 where: short stacking energy: -161.233 Base-Backbone interact. energy: -0.168 local terms energy: -171.819825 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -50.209 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: 353 Temperature: 0.950000 Total energy: -593.541531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.541531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.795906 (E_RNA) where: Base-Base interactions energy: -426.115 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.044 local terms energy: -167.636629 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -52.723 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: 353 Temperature: 1.000000 Total energy: -587.352763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.352763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.605813 (E_RNA) where: Base-Base interactions energy: -433.085 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.002 local terms energy: -154.519181 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -49.095 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: 353 Temperature: 1.050000 Total energy: -572.561035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.561035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.740637 (E_RNA) where: Base-Base interactions energy: -425.524 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.002 local terms energy: -147.214646 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -565.199392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.199392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.803904 (E_RNA) where: Base-Base interactions energy: -417.782 where: short stacking energy: -160.915 Base-Backbone interact. energy: -0.005 local terms energy: -148.016177 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -50.405 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: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -563.100859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.100859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.477157 (E_RNA) where: Base-Base interactions energy: -401.271 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.025 local terms energy: -162.180983 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -550.095198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.095198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.355649 (E_RNA) where: Base-Base interactions energy: -399.950 where: short stacking energy: -151.337 Base-Backbone interact. energy: -0.001 local terms energy: -150.591118 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -536.705686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.705686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.725734 (E_RNA) where: Base-Base interactions energy: -391.863 where: short stacking energy: -154.000 Base-Backbone interact. energy: -0.308 local terms energy: -145.554791 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -50.681 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: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -537.388762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.388762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.837654 (E_RNA) where: Base-Base interactions energy: -399.806 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.633 local terms energy: -137.398375 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -47.934 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: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -449.986414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.986414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.473965 (E_RNA) where: Base-Base interactions energy: -337.490 where: short stacking energy: -131.449 Base-Backbone interact. energy: 5.600 local terms energy: -120.584246 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -599.124093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.124093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.292645 (E_RNA) where: Base-Base interactions energy: -434.545 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.295 local terms energy: -164.453126 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -50.058 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: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -599.711540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.711540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.338393 (E_RNA) where: Base-Base interactions energy: -432.976 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.280 local terms energy: -167.082870 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -52.517 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: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -583.018394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.018394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.144008 (E_RNA) where: Base-Base interactions energy: -424.419 where: short stacking energy: -164.853 Base-Backbone interact. energy: -0.001 local terms energy: -158.724437 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -51.576 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: 354 Temperature: 1.050000 Total energy: -574.549725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.549725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.223804 (E_RNA) where: Base-Base interactions energy: -412.772 where: short stacking energy: -160.764 Base-Backbone interact. energy: -0.081 local terms energy: -162.371084 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -569.283879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.283879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.470363 (E_RNA) where: Base-Base interactions energy: -417.532 where: short stacking energy: -154.294 Base-Backbone interact. energy: -0.290 local terms energy: -151.648237 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -555.976316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.976316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.192107 (E_RNA) where: Base-Base interactions energy: -410.620 where: short stacking energy: -154.147 Base-Backbone interact. energy: -0.178 local terms energy: -145.394030 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -555.939900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.939900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.115381 (E_RNA) where: Base-Base interactions energy: -415.753 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.002 local terms energy: -140.359579 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -48.116 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: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -544.157670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.157670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.412323 (E_RNA) where: Base-Base interactions energy: -402.808 where: short stacking energy: -148.706 Base-Backbone interact. energy: -0.008 local terms energy: -143.566474 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.970 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -532.105313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.105313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.656993 (E_RNA) where: Base-Base interactions energy: -393.464 where: short stacking energy: -147.843 Base-Backbone interact. energy: -0.002 local terms energy: -139.191085 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -471.811215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.811215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.979681 (E_RNA) where: Base-Base interactions energy: -359.907 where: short stacking energy: -128.297 Base-Backbone interact. energy: 1.648 local terms energy: -117.757044 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -602.838690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.838690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.189971 (E_RNA) where: Base-Base interactions energy: -435.555 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.003 local terms energy: -168.125205 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -593.703179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.703179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.918658 (E_RNA) where: Base-Base interactions energy: -437.744 where: short stacking energy: -167.835 Base-Backbone interact. energy: -0.617 local terms energy: -155.557760 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -50.645 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: 355 Temperature: 1.000000 Total energy: -582.996503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.996503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.085080 (E_RNA) where: Base-Base interactions energy: -418.408 where: short stacking energy: -157.800 Base-Backbone interact. energy: -0.014 local terms energy: -164.663071 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -50.804 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: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -582.685905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.685905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.765518 (E_RNA) where: Base-Base interactions energy: -424.734 where: short stacking energy: -159.614 Base-Backbone interact. energy: -0.001 local terms energy: -158.030494 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -48.163 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: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -562.138721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.138721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.594996 (E_RNA) where: Base-Base interactions energy: -411.301 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.006 local terms energy: -151.287853 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -556.939580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.939580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.231909 (E_RNA) where: Base-Base interactions energy: -417.277 where: short stacking energy: -154.527 Base-Backbone interact. energy: -0.003 local terms energy: -139.951477 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -561.175646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.175646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.052778 (E_RNA) where: Base-Base interactions energy: -413.125 where: short stacking energy: -158.812 Base-Backbone interact. energy: -0.592 local terms energy: -148.335815 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -534.692025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.692025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.934579 (E_RNA) where: Base-Base interactions energy: -398.273 where: short stacking energy: -151.329 Base-Backbone interact. energy: -0.029 local terms energy: -136.633050 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -46.917 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: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -534.792712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.792712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.189817 (E_RNA) where: Base-Base interactions energy: -401.681 where: short stacking energy: -156.581 Base-Backbone interact. energy: 0.114 local terms energy: -135.703230 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.080 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -468.965390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.965390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.004060 (E_RNA) where: Base-Base interactions energy: -336.723 where: short stacking energy: -128.226 Base-Backbone interact. energy: -1.654 local terms energy: -132.626812 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -598.862052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.862052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.995079 (E_RNA) where: Base-Base interactions energy: -433.419 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.001 local terms energy: -165.575798 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -51.366 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: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -594.980297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.980297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.243986 (E_RNA) where: Base-Base interactions energy: -431.967 where: short stacking energy: -168.475 Base-Backbone interact. energy: -0.122 local terms energy: -163.155216 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -51.095 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: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -581.667859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.667859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.169768 (E_RNA) where: Base-Base interactions energy: -427.235 where: short stacking energy: -168.412 Base-Backbone interact. energy: -0.005 local terms energy: -154.930362 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -50.387 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: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -574.036125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.036125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.149327 (E_RNA) where: Base-Base interactions energy: -417.474 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.124 local terms energy: -156.551385 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -575.678321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.678321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.359960 (E_RNA) where: Base-Base interactions energy: -409.169 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.013 local terms energy: -167.178619 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -51.509 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: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -558.258880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.258880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.584660 (E_RNA) where: Base-Base interactions energy: -411.058 where: short stacking energy: -150.803 Base-Backbone interact. energy: -0.003 local terms energy: -147.909479 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -554.971949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.971949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.391115 (E_RNA) where: Base-Base interactions energy: -416.694 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.001 local terms energy: -138.695586 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -45.552 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: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -562.904790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.904790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.507352 (E_RNA) where: Base-Base interactions energy: -403.337 where: short stacking energy: -156.286 Base-Backbone interact. energy: -0.024 local terms energy: -160.146210 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -51.611 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: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -553.509754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.509754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.809814 (E_RNA) where: Base-Base interactions energy: -403.392 where: short stacking energy: -155.253 Base-Backbone interact. energy: 0.148 local terms energy: -150.566214 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -469.937631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.937631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.797815 (E_RNA) where: Base-Base interactions energy: -344.627 where: short stacking energy: -129.796 Base-Backbone interact. energy: -2.050 local terms energy: -131.462168 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.341 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -602.016975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.016975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.130885 (E_RNA) where: Base-Base interactions energy: -432.832 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.000 local terms energy: -169.298324 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -51.708 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: 357 Temperature: 0.950000 Total energy: -600.190702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.190702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.312074 (E_RNA) where: Base-Base interactions energy: -435.878 where: short stacking energy: -166.952 Base-Backbone interact. energy: -0.001 local terms energy: -164.542435 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.121 (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: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -586.678863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.678863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.760134 (E_RNA) where: Base-Base interactions energy: -419.605 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.006 local terms energy: -167.148585 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -580.566695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.566695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.670146 (E_RNA) where: Base-Base interactions energy: -423.258 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.003 local terms energy: -157.408644 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -571.446594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.446594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.258894 (E_RNA) where: Base-Base interactions energy: -416.498 where: short stacking energy: -159.450 Base-Backbone interact. energy: -0.001 local terms energy: -155.759844 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -50.122 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: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -557.096395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.096395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.974143 (E_RNA) where: Base-Base interactions energy: -412.379 where: short stacking energy: -153.820 Base-Backbone interact. energy: -0.632 local terms energy: -144.963407 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -554.673124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.673124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.912651 (E_RNA) where: Base-Base interactions energy: -411.462 where: short stacking energy: -156.835 Base-Backbone interact. energy: -0.009 local terms energy: -143.536497 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -554.058687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.058687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.492167 (E_RNA) where: Base-Base interactions energy: -394.847 where: short stacking energy: -153.417 Base-Backbone interact. energy: -0.001 local terms energy: -159.643900 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -542.723163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.723163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.426899 (E_RNA) where: Base-Base interactions energy: -401.396 where: short stacking energy: -151.900 Base-Backbone interact. energy: -0.001 local terms energy: -143.576678 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -480.056561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.056561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.373577 (E_RNA) where: Base-Base interactions energy: -365.008 where: short stacking energy: -138.153 Base-Backbone interact. energy: -0.393 local terms energy: -121.424528 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.453 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -600.978975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.978975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.103910 (E_RNA) where: Base-Base interactions energy: -437.563 where: short stacking energy: -171.011 Base-Backbone interact. energy: -0.042 local terms energy: -163.499237 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -52.658 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -596.494160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.494160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.679900 (E_RNA) where: Base-Base interactions energy: -429.111 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.006 local terms energy: -167.563460 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -582.357793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.357793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.752078 (E_RNA) where: Base-Base interactions energy: -417.430 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.122 local terms energy: -165.200141 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -51.203 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: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -573.312410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.312410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.004134 (E_RNA) where: Base-Base interactions energy: -416.124 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.058 local terms energy: -158.539879 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -563.352009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.352009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.019605 (E_RNA) where: Base-Base interactions energy: -409.841 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.007 local terms energy: -154.171917 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -49.151 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: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -554.394953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.394953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.886362 (E_RNA) where: Base-Base interactions energy: -419.802 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.001 local terms energy: -135.083830 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -556.202226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.202226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.360812 (E_RNA) where: Base-Base interactions energy: -409.995 where: short stacking energy: -148.433 Base-Backbone interact. energy: 1.061 local terms energy: -147.426848 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -49.104 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: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -548.448160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.448160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.831422 (E_RNA) where: Base-Base interactions energy: -405.120 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.007 local terms energy: -144.536236 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -526.290948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.290948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.521704 (E_RNA) where: Base-Base interactions energy: -396.729 where: short stacking energy: -142.829 Base-Backbone interact. energy: -0.003 local terms energy: -130.370987 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -45.736 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -472.242280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.242280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.225006 (E_RNA) where: Base-Base interactions energy: -356.615 where: short stacking energy: -127.437 Base-Backbone interact. energy: 4.261 local terms energy: -125.631811 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.761 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -597.403650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.403650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.778305 (E_RNA) where: Base-Base interactions energy: -431.318 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.001 local terms energy: -166.459649 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -595.441071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.441071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.580533 (E_RNA) where: Base-Base interactions energy: -433.961 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.001 local terms energy: -161.618585 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -49.160 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: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -586.761824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.761824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.062567 (E_RNA) where: Base-Base interactions energy: -421.105 where: short stacking energy: -157.331 Base-Backbone interact. energy: -0.000 local terms energy: -165.957134 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -572.960737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.960737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.143958 (E_RNA) where: Base-Base interactions energy: -421.778 where: short stacking energy: -156.589 Base-Backbone interact. energy: -0.005 local terms energy: -151.360645 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -47.229 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: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -576.084746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.084746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.630291 (E_RNA) where: Base-Base interactions energy: -423.552 where: short stacking energy: -161.619 Base-Backbone interact. energy: -0.014 local terms energy: -153.184241 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.546 (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: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -561.792100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.792100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.100346 (E_RNA) where: Base-Base interactions energy: -414.574 where: short stacking energy: -157.542 Base-Backbone interact. energy: -0.008 local terms energy: -147.518398 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -553.407720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.407720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.574612 (E_RNA) where: Base-Base interactions energy: -408.510 where: short stacking energy: -149.531 Base-Backbone interact. energy: -0.003 local terms energy: -145.061842 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -47.585 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: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -545.312638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.312638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.446130 (E_RNA) where: Base-Base interactions energy: -399.940 where: short stacking energy: -154.562 Base-Backbone interact. energy: -0.004 local terms energy: -146.626954 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -532.314752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.314752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.679387 (E_RNA) where: Base-Base interactions energy: -389.352 where: short stacking energy: -142.037 Base-Backbone interact. energy: -0.159 local terms energy: -143.168433 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -482.627440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.627440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.305620 (E_RNA) where: Base-Base interactions energy: -356.394 where: short stacking energy: -140.050 Base-Backbone interact. energy: 0.242 local terms energy: -130.153448 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -40.728 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: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -599.802353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.802353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.952837 (E_RNA) where: Base-Base interactions energy: -431.220 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.001 local terms energy: -168.732125 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -599.015513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.015513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.313196 (E_RNA) where: Base-Base interactions energy: -430.950 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.001 local terms energy: -168.362014 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -53.183 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -579.349834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.349834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.518713 (E_RNA) where: Base-Base interactions energy: -425.415 where: short stacking energy: -166.234 Base-Backbone interact. energy: -0.238 local terms energy: -153.966522 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -575.492456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.492456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.940087 (E_RNA) where: Base-Base interactions energy: -417.361 where: short stacking energy: -159.695 Base-Backbone interact. energy: -0.175 local terms energy: -158.404119 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -49.670 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: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -568.434464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.434464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.776466 (E_RNA) where: Base-Base interactions energy: -419.501 where: short stacking energy: -159.238 Base-Backbone interact. energy: -0.007 local terms energy: -149.268411 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -50.832 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: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -564.395818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.395818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.987435 (E_RNA) where: Base-Base interactions energy: -408.368 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.002 local terms energy: -158.917969 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.301 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -557.364672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.364672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.726513 (E_RNA) where: Base-Base interactions energy: -410.096 where: short stacking energy: -156.111 Base-Backbone interact. energy: -0.010 local terms energy: -147.621089 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -47.391 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: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -541.223625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.223625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.777865 (E_RNA) where: Base-Base interactions energy: -400.747 where: short stacking energy: -156.540 Base-Backbone interact. energy: -0.006 local terms energy: -141.024848 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -543.128316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.128316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.445886 (E_RNA) where: Base-Base interactions energy: -401.464 where: short stacking energy: -147.419 Base-Backbone interact. energy: -0.004 local terms energy: -141.978324 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -486.128341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.128341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.770216 (E_RNA) where: Base-Base interactions energy: -370.439 where: short stacking energy: -135.413 Base-Backbone interact. energy: -0.982 local terms energy: -115.349201 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -40.290 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: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -598.626197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.626197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.883929 (E_RNA) where: Base-Base interactions energy: -431.959 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.001 local terms energy: -166.923799 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -53.070 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: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -594.744163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.744163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.122668 (E_RNA) where: Base-Base interactions energy: -431.122 where: short stacking energy: -164.289 Base-Backbone interact. energy: -0.123 local terms energy: -164.065666 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -52.504 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -581.073891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.073891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.490926 (E_RNA) where: Base-Base interactions energy: -426.051 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.002 local terms energy: -155.438072 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -48.899 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: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -569.709326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.709326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.988116 (E_RNA) where: Base-Base interactions energy: -416.909 where: short stacking energy: -160.061 Base-Backbone interact. energy: -0.001 local terms energy: -153.077598 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -51.179 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: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -567.955877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.955877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.314920 (E_RNA) where: Base-Base interactions energy: -413.899 where: short stacking energy: -157.350 Base-Backbone interact. energy: -0.015 local terms energy: -154.400584 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -50.468 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: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -560.725974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.725974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.878111 (E_RNA) where: Base-Base interactions energy: -409.384 where: short stacking energy: -149.558 Base-Backbone interact. energy: -0.281 local terms energy: -151.212278 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -560.789802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.789802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.026368 (E_RNA) where: Base-Base interactions energy: -409.201 where: short stacking energy: -152.586 Base-Backbone interact. energy: -0.004 local terms energy: -152.192840 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -542.399671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.399671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.948458 (E_RNA) where: Base-Base interactions energy: -398.880 where: short stacking energy: -152.209 Base-Backbone interact. energy: 0.478 local terms energy: -144.573489 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -549.638319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.638319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.028711 (E_RNA) where: Base-Base interactions energy: -409.513 where: short stacking energy: -153.528 Base-Backbone interact. energy: -0.044 local terms energy: -140.471750 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -48.937 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: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -488.405251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.405251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.505293 (E_RNA) where: Base-Base interactions energy: -362.048 where: short stacking energy: -127.218 Base-Backbone interact. energy: -0.873 local terms energy: -128.649326 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.065 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -597.461345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.461345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.898004 (E_RNA) where: Base-Base interactions energy: -425.489 where: short stacking energy: -161.559 Base-Backbone interact. energy: -0.010 local terms energy: -173.186652 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -590.212566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.212566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.601947 (E_RNA) where: Base-Base interactions energy: -432.296 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.279 local terms energy: -158.026025 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -50.071 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: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -584.950328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.950328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.247419 (E_RNA) where: Base-Base interactions energy: -426.250 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.044 local terms energy: -158.953599 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -571.038265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.038265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.675056 (E_RNA) where: Base-Base interactions energy: -409.685 where: short stacking energy: -156.486 Base-Backbone interact. energy: -0.015 local terms energy: -161.975593 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -573.066685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.066685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.390953 (E_RNA) where: Base-Base interactions energy: -417.993 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.013 local terms energy: -155.384610 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -549.503705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.503705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.917784 (E_RNA) where: Base-Base interactions energy: -412.358 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.010 local terms energy: -137.550263 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -560.017418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.017418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.106992 (E_RNA) where: Base-Base interactions energy: -411.340 where: short stacking energy: -155.074 Base-Backbone interact. energy: -0.004 local terms energy: -149.358143 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -549.430486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.430486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.770803 (E_RNA) where: Base-Base interactions energy: -399.581 where: short stacking energy: -148.179 Base-Backbone interact. energy: -0.085 local terms energy: -151.525200 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -548.706620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.706620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.099364 (E_RNA) where: Base-Base interactions energy: -406.145 where: short stacking energy: -147.167 Base-Backbone interact. energy: -0.577 local terms energy: -142.376659 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -46.423 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: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -476.342793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.342793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.345509 (E_RNA) where: Base-Base interactions energy: -360.271 where: short stacking energy: -129.975 Base-Backbone interact. energy: -0.417 local terms energy: -118.985141 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -598.537650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.537650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.880564 (E_RNA) where: Base-Base interactions energy: -427.345 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.002 local terms energy: -172.827309 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -593.419084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.419084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.658295 (E_RNA) where: Base-Base interactions energy: -427.191 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.002 local terms energy: -166.465363 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -584.022930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.022930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.231505 (E_RNA) where: Base-Base interactions energy: -431.717 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.003 local terms energy: -152.511339 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -49.126 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: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -566.359843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.359843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.797413 (E_RNA) where: Base-Base interactions energy: -413.455 where: short stacking energy: -155.095 Base-Backbone interact. energy: -0.046 local terms energy: -153.296859 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -564.607365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.607365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.635602 (E_RNA) where: Base-Base interactions energy: -415.189 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.001 local terms energy: -149.445592 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -568.170444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.170444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.386153 (E_RNA) where: Base-Base interactions energy: -413.460 where: short stacking energy: -158.409 Base-Backbone interact. energy: -0.000 local terms energy: -156.923731 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -555.724317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.724317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.956145 (E_RNA) where: Base-Base interactions energy: -415.226 where: short stacking energy: -157.745 Base-Backbone interact. energy: -0.003 local terms energy: -140.727446 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -49.354 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: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -541.607270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.607270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.970364 (E_RNA) where: Base-Base interactions energy: -391.307 where: short stacking energy: -151.849 Base-Backbone interact. energy: -0.002 local terms energy: -150.661843 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -50.311 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: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -527.017294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.017294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.533391 (E_RNA) where: Base-Base interactions energy: -402.181 where: short stacking energy: -150.991 Base-Backbone interact. energy: -0.019 local terms energy: -125.334159 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -463.803606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.803606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.776121 (E_RNA) where: Base-Base interactions energy: -348.609 where: short stacking energy: -130.840 Base-Backbone interact. energy: 2.825 local terms energy: -125.991547 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -33.983 Dist. restrs. and SS energy: 7.973 (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: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -603.202329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.202329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.347608 (E_RNA) where: Base-Base interactions energy: -434.122 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.000 local terms energy: -169.474108 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -590.323120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.323120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.821207 (E_RNA) where: Base-Base interactions energy: -423.171 where: short stacking energy: -160.721 Base-Backbone interact. energy: -0.213 local terms energy: -167.438047 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -580.443013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.443013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.639719 (E_RNA) where: Base-Base interactions energy: -417.635 where: short stacking energy: -161.078 Base-Backbone interact. energy: -0.170 local terms energy: -162.834299 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -49.345 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: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -574.362448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.362448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.638379 (E_RNA) where: Base-Base interactions energy: -427.503 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.001 local terms energy: -147.133899 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -567.570311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.570311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.923425 (E_RNA) where: Base-Base interactions energy: -416.455 where: short stacking energy: -155.806 Base-Backbone interact. energy: -0.005 local terms energy: -155.107853 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.644 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -563.797980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.797980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.104631 (E_RNA) where: Base-Base interactions energy: -412.433 where: short stacking energy: -159.552 Base-Backbone interact. energy: -0.523 local terms energy: -151.148634 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -50.691 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: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -553.364487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.364487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.000256 (E_RNA) where: Base-Base interactions energy: -403.269 where: short stacking energy: -152.787 Base-Backbone interact. energy: 0.727 local terms energy: -151.760460 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -544.428468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.428468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.623920 (E_RNA) where: Base-Base interactions energy: -406.824 where: short stacking energy: -156.815 Base-Backbone interact. energy: -0.154 local terms energy: -137.646485 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -48.876 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: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -494.265850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.265850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.176521 (E_RNA) where: Base-Base interactions energy: -367.858 where: short stacking energy: -138.887 Base-Backbone interact. energy: -2.052 local terms energy: -125.812562 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -514.864885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.864885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.033077 (E_RNA) where: Base-Base interactions energy: -375.223 where: short stacking energy: -145.206 Base-Backbone interact. energy: -0.001 local terms energy: -140.808657 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -596.581052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.581052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.609548 (E_RNA) where: Base-Base interactions energy: -426.303 where: short stacking energy: -161.529 Base-Backbone interact. energy: -0.000 local terms energy: -170.825528 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -53.648 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -590.761213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.761213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.231846 (E_RNA) where: Base-Base interactions energy: -424.480 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.001 local terms energy: -166.751483 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -582.147148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.147148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.715994 (E_RNA) where: Base-Base interactions energy: -423.758 where: short stacking energy: -160.982 Base-Backbone interact. energy: -0.002 local terms energy: -158.956811 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -50.252 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: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -579.334611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.334611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.660530 (E_RNA) where: Base-Base interactions energy: -418.482 where: short stacking energy: -156.463 Base-Backbone interact. energy: -0.007 local terms energy: -161.579428 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -572.207965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.207965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.528008 (E_RNA) where: Base-Base interactions energy: -412.051 where: short stacking energy: -157.731 Base-Backbone interact. energy: -0.041 local terms energy: -160.435867 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -556.956425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.956425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.236075 (E_RNA) where: Base-Base interactions energy: -412.728 where: short stacking energy: -157.546 Base-Backbone interact. energy: -0.013 local terms energy: -144.495632 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -47.516 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: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -550.684988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.684988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.052840 (E_RNA) where: Base-Base interactions energy: -404.131 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.003 local terms energy: -146.918833 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -548.396028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.396028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.966849 (E_RNA) where: Base-Base interactions energy: -406.210 where: short stacking energy: -154.498 Base-Backbone interact. energy: -0.010 local terms energy: -142.746828 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -47.800 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: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -495.894070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.894070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.523850 (E_RNA) where: Base-Base interactions energy: -360.124 where: short stacking energy: -126.918 Base-Backbone interact. energy: 2.092 local terms energy: -141.492001 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 3.630 (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: 365 Temperature: 1.350000 Total energy: -531.472208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.472208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.940114 (E_RNA) where: Base-Base interactions energy: -392.346 where: short stacking energy: -151.722 Base-Backbone interact. energy: -0.046 local terms energy: -139.548096 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -601.667369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.667369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.003634 (E_RNA) where: Base-Base interactions energy: -439.052 where: short stacking energy: -171.080 Base-Backbone interact. energy: -0.044 local terms energy: -163.290569 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -600.987644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.987644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.441444 (E_RNA) where: Base-Base interactions energy: -426.883 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.001 local terms energy: -174.557896 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -581.401288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.401288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.597045 (E_RNA) where: Base-Base interactions energy: -425.119 where: short stacking energy: -160.544 Base-Backbone interact. energy: -0.008 local terms energy: -156.469874 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -572.077017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.077017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.389738 (E_RNA) where: Base-Base interactions energy: -423.668 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.002 local terms energy: -149.420292 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -564.056261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.056261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.840642 (E_RNA) where: Base-Base interactions energy: -416.276 where: short stacking energy: -157.241 Base-Backbone interact. energy: 0.690 local terms energy: -149.787260 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -561.065059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.065059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.245506 (E_RNA) where: Base-Base interactions energy: -410.142 where: short stacking energy: -153.488 Base-Backbone interact. energy: -0.001 local terms energy: -151.102677 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -47.734 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: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -554.059494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.059494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.572432 (E_RNA) where: Base-Base interactions energy: -399.234 where: short stacking energy: -148.917 Base-Backbone interact. energy: -0.002 local terms energy: -155.335963 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -48.025 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: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -541.461657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.461657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.722180 (E_RNA) where: Base-Base interactions energy: -393.201 where: short stacking energy: -146.475 Base-Backbone interact. energy: -0.001 local terms energy: -148.520370 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -49.602 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: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -537.227995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.227995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.425409 (E_RNA) where: Base-Base interactions energy: -386.262 where: short stacking energy: -149.215 Base-Backbone interact. energy: -0.041 local terms energy: -151.122568 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -47.076 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: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -483.617805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.617805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.426778 (E_RNA) where: Base-Base interactions energy: -357.390 where: short stacking energy: -131.714 Base-Backbone interact. energy: -0.472 local terms energy: -127.564041 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -39.887 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: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -602.088539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.088539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.482451 (E_RNA) where: Base-Base interactions energy: -432.358 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.000 local terms energy: -170.124295 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -595.611933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.611933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.999279 (E_RNA) where: Base-Base interactions energy: -430.375 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.000 local terms energy: -165.623783 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -583.070222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.070222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.214158 (E_RNA) where: Base-Base interactions energy: -414.988 where: short stacking energy: -155.660 Base-Backbone interact. energy: -0.013 local terms energy: -168.213128 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -49.777 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: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -579.920113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.920113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.413599 (E_RNA) where: Base-Base interactions energy: -422.484 where: short stacking energy: -163.095 Base-Backbone interact. energy: -0.018 local terms energy: -158.183229 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -560.329539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.329539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.849686 (E_RNA) where: Base-Base interactions energy: -412.341 where: short stacking energy: -156.146 Base-Backbone interact. energy: -0.003 local terms energy: -148.504738 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -558.027390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.027390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.234688 (E_RNA) where: Base-Base interactions energy: -418.074 where: short stacking energy: -159.616 Base-Backbone interact. energy: -0.008 local terms energy: -140.152759 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -550.566447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.566447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.164594 (E_RNA) where: Base-Base interactions energy: -402.144 where: short stacking energy: -154.532 Base-Backbone interact. energy: -0.004 local terms energy: -149.016373 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -542.335373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.335373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.618750 (E_RNA) where: Base-Base interactions energy: -406.926 where: short stacking energy: -153.826 Base-Backbone interact. energy: 0.828 local terms energy: -136.520547 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -536.897599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.897599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.108525 (E_RNA) where: Base-Base interactions energy: -401.080 where: short stacking energy: -154.297 Base-Backbone interact. energy: -0.020 local terms energy: -137.009120 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 1.211 (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: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -475.051374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.051374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.877716 (E_RNA) where: Base-Base interactions energy: -349.127 where: short stacking energy: -122.541 Base-Backbone interact. energy: -1.421 local terms energy: -128.646830 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -595.902477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.902477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.142913 (E_RNA) where: Base-Base interactions energy: -430.377 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.003 local terms energy: -166.473007 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -592.107425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.107425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.574095 (E_RNA) where: Base-Base interactions energy: -435.448 where: short stacking energy: -166.803 Base-Backbone interact. energy: -0.004 local terms energy: -157.122391 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -48.278 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: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -582.709384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.709384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.941725 (E_RNA) where: Base-Base interactions energy: -423.207 where: short stacking energy: -163.614 Base-Backbone interact. energy: -0.004 local terms energy: -159.731564 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -565.848354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.848354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.147453 (E_RNA) where: Base-Base interactions energy: -410.945 where: short stacking energy: -155.776 Base-Backbone interact. energy: -0.000 local terms energy: -155.202727 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -565.142144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.142144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.330102 (E_RNA) where: Base-Base interactions energy: -414.374 where: short stacking energy: -156.153 Base-Backbone interact. energy: -0.159 local terms energy: -150.796332 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -48.637 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: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -558.588115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.588115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.080566 (E_RNA) where: Base-Base interactions energy: -406.444 where: short stacking energy: -154.798 Base-Backbone interact. energy: -0.060 local terms energy: -152.576215 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -558.798735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.798735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.041943 (E_RNA) where: Base-Base interactions energy: -407.386 where: short stacking energy: -152.973 Base-Backbone interact. energy: -0.004 local terms energy: -151.881009 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -548.733285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.733285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.075627 (E_RNA) where: Base-Base interactions energy: -406.966 where: short stacking energy: -150.783 Base-Backbone interact. energy: 0.619 local terms energy: -142.728494 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -534.729786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.729786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.272796 (E_RNA) where: Base-Base interactions energy: -391.761 where: short stacking energy: -150.330 Base-Backbone interact. energy: -0.001 local terms energy: -143.511352 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -48.221 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: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -445.410078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.410078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.656143 (E_RNA) where: Base-Base interactions energy: -323.237 where: short stacking energy: -125.258 Base-Backbone interact. energy: -0.617 local terms energy: -126.835673 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -30.331 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -594.154895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.154895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.257420 (E_RNA) where: Base-Base interactions energy: -431.822 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.000 local terms energy: -162.434841 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -51.351 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: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -596.691014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.691014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.043398 (E_RNA) where: Base-Base interactions energy: -421.827 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.000 local terms energy: -175.216051 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -583.935571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.935571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.020850 (E_RNA) where: Base-Base interactions energy: -430.175 where: short stacking energy: -166.037 Base-Backbone interact. energy: -0.001 local terms energy: -153.844696 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -47.674 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: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -570.587833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.587833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.628863 (E_RNA) where: Base-Base interactions energy: -422.389 where: short stacking energy: -164.091 Base-Backbone interact. energy: -0.001 local terms energy: -148.239415 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -576.585576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.585576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.018021 (E_RNA) where: Base-Base interactions energy: -410.936 where: short stacking energy: -160.940 Base-Backbone interact. energy: -0.001 local terms energy: -166.081723 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -562.575711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.575711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.063303 (E_RNA) where: Base-Base interactions energy: -415.961 where: short stacking energy: -158.729 Base-Backbone interact. energy: 0.670 local terms energy: -148.424207 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -560.038301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.038301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.179977 (E_RNA) where: Base-Base interactions energy: -406.511 where: short stacking energy: -152.909 Base-Backbone interact. energy: -0.006 local terms energy: -153.662507 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -537.947233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.947233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.249289 (E_RNA) where: Base-Base interactions energy: -396.265 where: short stacking energy: -146.768 Base-Backbone interact. energy: -0.077 local terms energy: -141.908150 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -542.867430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.867430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.246258 (E_RNA) where: Base-Base interactions energy: -402.414 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.240 local terms energy: -140.592330 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -463.557831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.557831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.059637 (E_RNA) where: Base-Base interactions energy: -354.483 where: short stacking energy: -133.242 Base-Backbone interact. energy: 3.882 local terms energy: -114.792610 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -601.622869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.622869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.734772 (E_RNA) where: Base-Base interactions energy: -432.295 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.002 local terms energy: -169.438158 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -52.698 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: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -588.733699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.733699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.907818 (E_RNA) where: Base-Base interactions energy: -427.901 where: short stacking energy: -163.556 Base-Backbone interact. energy: -0.003 local terms energy: -161.003504 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -588.694838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.694838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.941789 (E_RNA) where: Base-Base interactions energy: -421.662 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.001 local terms energy: -167.277954 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -587.304845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.304845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.444883 (E_RNA) where: Base-Base interactions energy: -424.630 where: short stacking energy: -161.327 Base-Backbone interact. energy: -0.021 local terms energy: -162.794088 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -556.998546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.998546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.162202 (E_RNA) where: Base-Base interactions energy: -404.738 where: short stacking energy: -155.747 Base-Backbone interact. energy: -0.012 local terms energy: -152.469881 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -568.061868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.061868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.372624 (E_RNA) where: Base-Base interactions energy: -414.220 where: short stacking energy: -162.385 Base-Backbone interact. energy: -0.004 local terms energy: -154.148416 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -559.274758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.274758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.337776 (E_RNA) where: Base-Base interactions energy: -415.647 where: short stacking energy: -150.445 Base-Backbone interact. energy: -0.002 local terms energy: -143.688786 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -557.217083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.217083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.825765 (E_RNA) where: Base-Base interactions energy: -403.763 where: short stacking energy: -155.446 Base-Backbone interact. energy: -0.004 local terms energy: -154.058782 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -548.186925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.186925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.905464 (E_RNA) where: Base-Base interactions energy: -402.888 where: short stacking energy: -147.929 Base-Backbone interact. energy: -0.001 local terms energy: -146.016709 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -484.203153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.203153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.076136 (E_RNA) where: Base-Base interactions energy: -366.105 where: short stacking energy: -134.101 Base-Backbone interact. energy: 3.463 local terms energy: -124.971145 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -598.825925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.825925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.905050 (E_RNA) where: Base-Base interactions energy: -436.114 where: short stacking energy: -166.667 Base-Backbone interact. energy: -0.001 local terms energy: -162.790494 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -50.891 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: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -594.698962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.698962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.851555 (E_RNA) where: Base-Base interactions energy: -422.998 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.002 local terms energy: -171.852430 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -592.981222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.981222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.241869 (E_RNA) where: Base-Base interactions energy: -437.441 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.001 local terms energy: -155.800307 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -48.062 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: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -585.624976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.624976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.191530 (E_RNA) where: Base-Base interactions energy: -416.488 where: short stacking energy: -161.344 Base-Backbone interact. energy: -0.001 local terms energy: -169.702533 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -50.679 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: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -571.622074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.622074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.807277 (E_RNA) where: Base-Base interactions energy: -420.362 where: short stacking energy: -157.214 Base-Backbone interact. energy: -0.218 local terms energy: -151.640777 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -561.455337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.455337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.644510 (E_RNA) where: Base-Base interactions energy: -425.048 where: short stacking energy: -160.569 Base-Backbone interact. energy: 0.065 local terms energy: -136.661740 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -49.213 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: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -556.366611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.366611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.832183 (E_RNA) where: Base-Base interactions energy: -412.347 where: short stacking energy: -155.906 Base-Backbone interact. energy: -0.013 local terms energy: -144.985063 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -556.616363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.616363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.099389 (E_RNA) where: Base-Base interactions energy: -396.195 where: short stacking energy: -149.308 Base-Backbone interact. energy: -0.008 local terms energy: -160.896136 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -538.645586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.645586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.860517 (E_RNA) where: Base-Base interactions energy: -399.787 where: short stacking energy: -150.060 Base-Backbone interact. energy: -0.004 local terms energy: -139.069974 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -46.460 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: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -486.470749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.470749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.553398 (E_RNA) where: Base-Base interactions energy: -369.331 where: short stacking energy: -142.821 Base-Backbone interact. energy: -0.549 local terms energy: -119.476801 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -591.630239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.630239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.759758 (E_RNA) where: Base-Base interactions energy: -432.546 where: short stacking energy: -162.739 Base-Backbone interact. energy: -0.042 local terms energy: -159.172548 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -49.421 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: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -586.057391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.057391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.152257 (E_RNA) where: Base-Base interactions energy: -426.308 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.303 local terms energy: -159.541068 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -51.152 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: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -580.313085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.313085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.521287 (E_RNA) where: Base-Base interactions energy: -426.465 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.124 local terms energy: -153.932764 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -572.017416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.017416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.287826 (E_RNA) where: Base-Base interactions energy: -417.268 where: short stacking energy: -157.965 Base-Backbone interact. energy: -0.004 local terms energy: -155.015761 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -567.514764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.514764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.555242 (E_RNA) where: Base-Base interactions energy: -415.457 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.019 local terms energy: -153.078544 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -568.497663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.497663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.729378 (E_RNA) where: Base-Base interactions energy: -427.822 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.123 local terms energy: -140.783850 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -549.327159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.327159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.354281 (E_RNA) where: Base-Base interactions energy: -396.151 where: short stacking energy: -154.808 Base-Backbone interact. energy: -0.002 local terms energy: -154.626470 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -551.493381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.493381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.777040 (E_RNA) where: Base-Base interactions energy: -406.881 where: short stacking energy: -156.056 Base-Backbone interact. energy: -0.283 local terms energy: -144.734385 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -539.377453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.377453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.960647 (E_RNA) where: Base-Base interactions energy: -397.947 where: short stacking energy: -145.618 Base-Backbone interact. energy: -0.018 local terms energy: -141.995764 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -489.079149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.079149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.059682 (E_RNA) where: Base-Base interactions energy: -383.388 where: short stacking energy: -139.508 Base-Backbone interact. energy: 2.234 local terms energy: -109.022336 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -594.075609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.075609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.298350 (E_RNA) where: Base-Base interactions energy: -429.413 where: short stacking energy: -159.008 Base-Backbone interact. energy: -0.003 local terms energy: -164.882153 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -52.437 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -581.882100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.882100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.230917 (E_RNA) where: Base-Base interactions energy: -418.351 where: short stacking energy: -157.386 Base-Backbone interact. energy: -0.005 local terms energy: -164.422935 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -590.954608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.954608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.049931 (E_RNA) where: Base-Base interactions energy: -434.278 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.002 local terms energy: -156.769571 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -572.690269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.690269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.865368 (E_RNA) where: Base-Base interactions energy: -420.228 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.002 local terms energy: -152.635989 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -571.896431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.896431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.013001 (E_RNA) where: Base-Base interactions energy: -416.492 where: short stacking energy: -158.121 Base-Backbone interact. energy: -0.000 local terms energy: -155.520427 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -50.130 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: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -559.680067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.680067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.984899 (E_RNA) where: Base-Base interactions energy: -406.837 where: short stacking energy: -152.324 Base-Backbone interact. energy: -0.013 local terms energy: -155.308178 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -561.041191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.041191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.488271 (E_RNA) where: Base-Base interactions energy: -403.157 where: short stacking energy: -153.736 Base-Backbone interact. energy: -0.001 local terms energy: -158.330042 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -553.094756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.094756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.521628 (E_RNA) where: Base-Base interactions energy: -405.543 where: short stacking energy: -153.230 Base-Backbone interact. energy: -0.065 local terms energy: -147.913191 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -50.152 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: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -546.204917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.204917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.025288 (E_RNA) where: Base-Base interactions energy: -399.244 where: short stacking energy: -155.838 Base-Backbone interact. energy: -0.002 local terms energy: -147.779787 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -485.488927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.488927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.475215 (E_RNA) where: Base-Base interactions energy: -373.347 where: short stacking energy: -133.470 Base-Backbone interact. energy: -0.446 local terms energy: -112.681868 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -592.592103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.592103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.762121 (E_RNA) where: Base-Base interactions energy: -424.269 where: short stacking energy: -154.216 Base-Backbone interact. energy: -0.005 local terms energy: -168.585475 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -592.548985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.548985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.719916 (E_RNA) where: Base-Base interactions energy: -434.034 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.005 local terms energy: -158.681209 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -582.677253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.677253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.881246 (E_RNA) where: Base-Base interactions energy: -425.126 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.041 local terms energy: -157.713679 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -49.905 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: 374 Temperature: 1.050000 Total energy: -573.085329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.085329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.481808 (E_RNA) where: Base-Base interactions energy: -420.788 where: short stacking energy: -159.457 Base-Backbone interact. energy: -0.001 local terms energy: -152.692741 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -570.367327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.367327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.945529 (E_RNA) where: Base-Base interactions energy: -415.985 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.004 local terms energy: -154.956965 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -49.218 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: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -562.250256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.250256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.519275 (E_RNA) where: Base-Base interactions energy: -403.136 where: short stacking energy: -153.093 Base-Backbone interact. energy: 0.300 local terms energy: -159.955550 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -556.516980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.516980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.642161 (E_RNA) where: Base-Base interactions energy: -408.645 where: short stacking energy: -158.477 Base-Backbone interact. energy: -0.003 local terms energy: -147.994312 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -554.373017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.373017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.040032 (E_RNA) where: Base-Base interactions energy: -402.506 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.002 local terms energy: -152.531497 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -50.959 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: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -549.934218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.934218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.430041 (E_RNA) where: Base-Base interactions energy: -402.611 where: short stacking energy: -153.032 Base-Backbone interact. energy: -0.001 local terms energy: -148.444317 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -478.902658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.902658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.696355 (E_RNA) where: Base-Base interactions energy: -355.069 where: short stacking energy: -128.495 Base-Backbone interact. energy: -0.512 local terms energy: -130.115557 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 6.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -588.467733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.467733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.515848 (E_RNA) where: Base-Base interactions energy: -432.251 where: short stacking energy: -165.331 Base-Backbone interact. energy: -0.022 local terms energy: -156.243099 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -49.482 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: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -589.877398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.877398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.629143 (E_RNA) where: Base-Base interactions energy: -428.529 where: short stacking energy: -164.375 Base-Backbone interact. energy: -0.001 local terms energy: -162.099302 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -587.849053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.849053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.127177 (E_RNA) where: Base-Base interactions energy: -426.197 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.000 local terms energy: -161.929716 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -567.201753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.201753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.476340 (E_RNA) where: Base-Base interactions energy: -425.456 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.006 local terms energy: -142.015060 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -569.601435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.601435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.867746 (E_RNA) where: Base-Base interactions energy: -413.691 where: short stacking energy: -154.841 Base-Backbone interact. energy: -0.046 local terms energy: -156.130327 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -561.693502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.693502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.740916 (E_RNA) where: Base-Base interactions energy: -406.858 where: short stacking energy: -159.348 Base-Backbone interact. energy: -0.001 local terms energy: -155.968697 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -546.850942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.850942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.249793 (E_RNA) where: Base-Base interactions energy: -405.451 where: short stacking energy: -157.177 Base-Backbone interact. energy: -0.046 local terms energy: -141.752988 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -548.864947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.864947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.089860 (E_RNA) where: Base-Base interactions energy: -402.034 where: short stacking energy: -149.825 Base-Backbone interact. energy: -0.001 local terms energy: -147.054596 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -50.208 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: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -546.217108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.217108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.545488 (E_RNA) where: Base-Base interactions energy: -396.508 where: short stacking energy: -146.461 Base-Backbone interact. energy: -0.041 local terms energy: -149.996830 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -50.398 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: 375 Temperature: 1.350000 Total energy: -453.022717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.022717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.419325 (E_RNA) where: Base-Base interactions energy: -331.496 where: short stacking energy: -129.764 Base-Backbone interact. energy: -0.774 local terms energy: -126.959329 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.810 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -588.500822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.500822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.530013 (E_RNA) where: Base-Base interactions energy: -424.638 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.009 local terms energy: -163.883039 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -47.100 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: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -588.896498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.896498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.217913 (E_RNA) where: Base-Base interactions energy: -420.636 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.005 local terms energy: -168.576995 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -52.256 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: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -592.213980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.213980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.380853 (E_RNA) where: Base-Base interactions energy: -431.064 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.000 local terms energy: -161.316444 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -583.148422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.148422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.350826 (E_RNA) where: Base-Base interactions energy: -420.817 where: short stacking energy: -157.542 Base-Backbone interact. energy: -0.266 local terms energy: -162.267579 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -570.617083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.617083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.241992 (E_RNA) where: Base-Base interactions energy: -410.157 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.002 local terms energy: -161.144009 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.625 (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: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -554.050087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.050087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.607114 (E_RNA) where: Base-Base interactions energy: -405.528 where: short stacking energy: -157.142 Base-Backbone interact. energy: -0.001 local terms energy: -149.078172 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -50.369 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: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -554.513072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.513072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.971019 (E_RNA) where: Base-Base interactions energy: -406.078 where: short stacking energy: -156.302 Base-Backbone interact. energy: -0.299 local terms energy: -148.593894 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -49.276 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: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -541.960979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.960979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.561271 (E_RNA) where: Base-Base interactions energy: -387.718 where: short stacking energy: -141.624 Base-Backbone interact. energy: -0.003 local terms energy: -154.839990 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -537.981917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.981917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.508832 (E_RNA) where: Base-Base interactions energy: -395.733 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.010 local terms energy: -142.765442 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -468.064354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.064354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.596325 (E_RNA) where: Base-Base interactions energy: -361.200 where: short stacking energy: -133.421 Base-Backbone interact. energy: 0.220 local terms energy: -113.631262 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -586.419396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.419396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.729431 (E_RNA) where: Base-Base interactions energy: -430.208 where: short stacking energy: -162.151 Base-Backbone interact. energy: -0.001 local terms energy: -156.520482 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -47.984 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: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -589.081414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.081414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.337262 (E_RNA) where: Base-Base interactions energy: -433.974 where: short stacking energy: -167.296 Base-Backbone interact. energy: -0.007 local terms energy: -155.356121 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -583.846214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.846214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.053242 (E_RNA) where: Base-Base interactions energy: -424.530 where: short stacking energy: -161.781 Base-Backbone interact. energy: -0.000 local terms energy: -159.523262 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -575.888850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.888850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.811500 (E_RNA) where: Base-Base interactions energy: -417.050 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.002 local terms energy: -159.759386 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -569.498445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.498445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.318734 (E_RNA) where: Base-Base interactions energy: -414.908 where: short stacking energy: -164.229 Base-Backbone interact. energy: -0.239 local terms energy: -155.171661 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -554.881173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.881173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.304693 (E_RNA) where: Base-Base interactions energy: -409.753 where: short stacking energy: -157.620 Base-Backbone interact. energy: -0.001 local terms energy: -145.550316 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -47.800 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: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -555.410103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.410103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.074830 (E_RNA) where: Base-Base interactions energy: -410.486 where: short stacking energy: -151.671 Base-Backbone interact. energy: -0.041 local terms energy: -145.547247 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -47.903 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: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -538.770615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.770615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.409380 (E_RNA) where: Base-Base interactions energy: -392.679 where: short stacking energy: -150.052 Base-Backbone interact. energy: -0.002 local terms energy: -146.939136 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -533.384534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.384534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.766741 (E_RNA) where: Base-Base interactions energy: -384.597 where: short stacking energy: -151.321 Base-Backbone interact. energy: -0.015 local terms energy: -150.154685 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -47.847 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: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -467.903697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.903697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.363910 (E_RNA) where: Base-Base interactions energy: -352.109 where: short stacking energy: -128.147 Base-Backbone interact. energy: -2.657 local terms energy: -114.562301 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -597.365323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.365323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.740174 (E_RNA) where: Base-Base interactions energy: -433.049 where: short stacking energy: -167.364 Base-Backbone interact. energy: -0.042 local terms energy: -164.649812 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -590.855694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.855694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.109771 (E_RNA) where: Base-Base interactions energy: -423.780 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.001 local terms energy: -167.328741 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -582.150000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.150000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.366201 (E_RNA) where: Base-Base interactions energy: -429.564 where: short stacking energy: -160.739 Base-Backbone interact. energy: -0.003 local terms energy: -152.798683 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -50.036 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: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -581.396375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.396375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.641050 (E_RNA) where: Base-Base interactions energy: -423.356 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.003 local terms energy: -159.064540 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -52.929 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -561.583944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.583944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.045580 (E_RNA) where: Base-Base interactions energy: -408.202 where: short stacking energy: -154.154 Base-Backbone interact. energy: -0.001 local terms energy: -153.842465 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -560.417308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.417308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.483536 (E_RNA) where: Base-Base interactions energy: -412.546 where: short stacking energy: -153.607 Base-Backbone interact. energy: -0.002 local terms energy: -147.935461 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -49.690 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: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -552.687140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.687140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.159813 (E_RNA) where: Base-Base interactions energy: -406.601 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.001 local terms energy: -146.557341 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -534.002617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.002617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.613355 (E_RNA) where: Base-Base interactions energy: -395.422 where: short stacking energy: -145.304 Base-Backbone interact. energy: -0.159 local terms energy: -139.032296 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -535.853110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.853110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.927233 (E_RNA) where: Base-Base interactions energy: -398.248 where: short stacking energy: -142.607 Base-Backbone interact. energy: -0.007 local terms energy: -137.672600 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -46.319 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: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -481.069595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.069595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.137827 (E_RNA) where: Base-Base interactions energy: -351.824 where: short stacking energy: -125.308 Base-Backbone interact. energy: 4.114 local terms energy: -134.428177 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -600.101334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.101334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.317883 (E_RNA) where: Base-Base interactions energy: -435.240 where: short stacking energy: -167.041 Base-Backbone interact. energy: -0.576 local terms energy: -164.501552 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -50.539 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: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -585.400330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.400330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.454475 (E_RNA) where: Base-Base interactions energy: -427.341 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.001 local terms energy: -158.112584 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -587.126989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.126989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.351475 (E_RNA) where: Base-Base interactions energy: -427.053 where: short stacking energy: -161.708 Base-Backbone interact. energy: -0.000 local terms energy: -160.370918 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -585.180316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.180316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.468295 (E_RNA) where: Base-Base interactions energy: -426.252 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.002 local terms energy: -159.214592 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -52.315 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: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -575.535314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.535314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.993454 (E_RNA) where: Base-Base interactions energy: -421.206 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.004 local terms energy: -154.784103 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -563.876390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.876390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.074828 (E_RNA) where: Base-Base interactions energy: -404.269 where: short stacking energy: -154.252 Base-Backbone interact. energy: -0.336 local terms energy: -159.498573 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -549.907789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.907789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.337774 (E_RNA) where: Base-Base interactions energy: -397.623 where: short stacking energy: -152.362 Base-Backbone interact. energy: -0.212 local terms energy: -152.502706 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -46.859 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: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -538.562526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.562526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.738010 (E_RNA) where: Base-Base interactions energy: -394.159 where: short stacking energy: -146.358 Base-Backbone interact. energy: -0.177 local terms energy: -144.401331 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -46.614 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: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -542.565273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.565273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.751447 (E_RNA) where: Base-Base interactions energy: -398.201 where: short stacking energy: -152.440 Base-Backbone interact. energy: -0.041 local terms energy: -145.591855 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -488.428991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.428991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.737178 (E_RNA) where: Base-Base interactions energy: -358.143 where: short stacking energy: -130.949 Base-Backbone interact. energy: -0.712 local terms energy: -130.882781 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -603.909519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.909519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.377072 (E_RNA) where: Base-Base interactions energy: -433.644 where: short stacking energy: -167.029 Base-Backbone interact. energy: -0.002 local terms energy: -170.731628 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -49.846 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: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -583.806836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.806836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.989362 (E_RNA) where: Base-Base interactions energy: -428.117 where: short stacking energy: -162.436 Base-Backbone interact. energy: -0.002 local terms energy: -155.869717 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -48.863 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: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -587.004698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.004698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.119135 (E_RNA) where: Base-Base interactions energy: -422.293 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.002 local terms energy: -164.824694 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -51.744 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: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -577.059483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.059483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.126045 (E_RNA) where: Base-Base interactions energy: -413.580 where: short stacking energy: -153.839 Base-Backbone interact. energy: -0.156 local terms energy: -163.389927 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -570.429914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.429914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.551199 (E_RNA) where: Base-Base interactions energy: -417.719 where: short stacking energy: -156.738 Base-Backbone interact. energy: -0.002 local terms energy: -152.830194 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -570.266792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.266792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.415035 (E_RNA) where: Base-Base interactions energy: -410.280 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.634 local terms energy: -159.501333 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -50.683 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: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -549.700461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.700461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.069698 (E_RNA) where: Base-Base interactions energy: -414.285 where: short stacking energy: -152.435 Base-Backbone interact. energy: -0.241 local terms energy: -135.543608 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -15.753 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: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -545.759525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.759525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.216180 (E_RNA) where: Base-Base interactions energy: -404.481 where: short stacking energy: -154.610 Base-Backbone interact. energy: -0.042 local terms energy: -141.693582 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -46.730 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: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -547.645641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.645641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.601472 (E_RNA) where: Base-Base interactions energy: -400.278 where: short stacking energy: -156.006 Base-Backbone interact. energy: 1.798 local terms energy: -150.122283 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -480.562973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.562973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.038446 (E_RNA) where: Base-Base interactions energy: -349.200 where: short stacking energy: -125.968 Base-Backbone interact. energy: 1.277 local terms energy: -135.115776 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -34.056 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -599.167343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.167343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.313269 (E_RNA) where: Base-Base interactions energy: -432.296 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.122 local terms energy: -166.894611 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -51.427 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: 381 Temperature: 0.950000 Total energy: -589.144105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.144105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.244310 (E_RNA) where: Base-Base interactions energy: -434.211 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.002 local terms energy: -155.031347 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -47.921 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: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -585.593120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.593120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.733175 (E_RNA) where: Base-Base interactions energy: -424.366 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.000 local terms energy: -161.367183 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -52.018 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: 381 Temperature: 1.050000 Total energy: -588.802859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.802859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.040544 (E_RNA) where: Base-Base interactions energy: -427.381 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.001 local terms energy: -161.658636 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -574.127976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.127976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.465451 (E_RNA) where: Base-Base interactions energy: -418.911 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.001 local terms energy: -155.552963 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -559.338791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.338791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.934621 (E_RNA) where: Base-Base interactions energy: -410.868 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.001 local terms energy: -149.065782 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -547.291088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.291088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.773482 (E_RNA) where: Base-Base interactions energy: -401.816 where: short stacking energy: -149.266 Base-Backbone interact. energy: -0.001 local terms energy: -145.956286 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -563.271409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.271409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.974837 (E_RNA) where: Base-Base interactions energy: -407.900 where: short stacking energy: -155.546 Base-Backbone interact. energy: -0.232 local terms energy: -155.843325 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -48.911 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: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -518.066661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.066661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.361718 (E_RNA) where: Base-Base interactions energy: -387.092 where: short stacking energy: -148.262 Base-Backbone interact. energy: -0.077 local terms energy: -131.193412 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -46.131 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: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -466.935548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.935548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.343857 (E_RNA) where: Base-Base interactions energy: -354.168 where: short stacking energy: -128.573 Base-Backbone interact. energy: 1.793 local terms energy: -117.969536 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -597.405431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.405431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.574378 (E_RNA) where: Base-Base interactions energy: -438.943 where: short stacking energy: -172.985 Base-Backbone interact. energy: -0.000 local terms energy: -158.630909 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -49.971 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: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -593.576767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.576767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.781714 (E_RNA) where: Base-Base interactions energy: -431.569 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.001 local terms energy: -162.212572 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -48.690 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: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -588.350303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.350303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.601093 (E_RNA) where: Base-Base interactions energy: -434.146 where: short stacking energy: -163.756 Base-Backbone interact. energy: -0.001 local terms energy: -154.453866 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -584.823665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.823665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.206042 (E_RNA) where: Base-Base interactions energy: -428.149 where: short stacking energy: -165.896 Base-Backbone interact. energy: -0.000 local terms energy: -157.056829 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -51.928 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: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -579.321824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.321824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.365325 (E_RNA) where: Base-Base interactions energy: -424.399 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.001 local terms energy: -154.965503 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -51.445 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: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -564.950723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.950723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.307394 (E_RNA) where: Base-Base interactions energy: -417.007 where: short stacking energy: -157.696 Base-Backbone interact. energy: -0.003 local terms energy: -148.297578 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -51.010 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: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -560.669444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.669444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.347669 (E_RNA) where: Base-Base interactions energy: -408.538 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.001 local terms energy: -152.808454 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -49.745 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: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -547.250778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.250778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.464296 (E_RNA) where: Base-Base interactions energy: -411.347 where: short stacking energy: -158.678 Base-Backbone interact. energy: -0.041 local terms energy: -136.076828 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -538.196716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.196716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.599051 (E_RNA) where: Base-Base interactions energy: -405.701 where: short stacking energy: -157.263 Base-Backbone interact. energy: -0.290 local terms energy: -132.608651 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -48.305 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: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -476.534029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.534029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.873117 (E_RNA) where: Base-Base interactions energy: -355.498 where: short stacking energy: -133.107 Base-Backbone interact. energy: -0.506 local terms energy: -122.869246 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -599.125343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.125343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.667962 (E_RNA) where: Base-Base interactions energy: -436.289 where: short stacking energy: -169.083 Base-Backbone interact. energy: -0.001 local terms energy: -163.378724 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -49.335 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: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -594.104687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.104687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.196495 (E_RNA) where: Base-Base interactions energy: -435.592 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.001 local terms energy: -158.603047 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -589.464126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.464126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.984181 (E_RNA) where: Base-Base interactions energy: -432.994 where: short stacking energy: -165.789 Base-Backbone interact. energy: -0.002 local terms energy: -156.988135 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -582.897516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.897516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.072544 (E_RNA) where: Base-Base interactions energy: -424.652 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.001 local terms energy: -158.418689 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -50.233 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: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -582.701430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.701430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.789906 (E_RNA) where: Base-Base interactions energy: -425.537 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.001 local terms energy: -157.252479 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -50.534 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: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -565.378014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.378014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.717502 (E_RNA) where: Base-Base interactions energy: -415.153 where: short stacking energy: -157.848 Base-Backbone interact. energy: -0.001 local terms energy: -150.563220 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -554.002095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.002095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.377098 (E_RNA) where: Base-Base interactions energy: -414.007 where: short stacking energy: -158.464 Base-Backbone interact. energy: -0.159 local terms energy: -140.211756 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -541.959363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.959363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.382044 (E_RNA) where: Base-Base interactions energy: -404.700 where: short stacking energy: -154.463 Base-Backbone interact. energy: -0.001 local terms energy: -137.681053 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -554.038329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.038329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.857256 (E_RNA) where: Base-Base interactions energy: -390.112 where: short stacking energy: -144.062 Base-Backbone interact. energy: -0.000 local terms energy: -164.744849 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -475.362010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.362010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.889241 (E_RNA) where: Base-Base interactions energy: -353.714 where: short stacking energy: -129.865 Base-Backbone interact. energy: 2.775 local terms energy: -127.949501 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -595.753128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.753128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.034374 (E_RNA) where: Base-Base interactions energy: -429.264 where: short stacking energy: -166.625 Base-Backbone interact. energy: -0.001 local terms energy: -166.769327 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -48.877 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: 384 Temperature: 0.950000 Total energy: -593.638621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.638621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.905503 (E_RNA) where: Base-Base interactions energy: -434.485 where: short stacking energy: -168.292 Base-Backbone interact. energy: -0.003 local terms energy: -159.418030 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -585.712833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.712833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.007902 (E_RNA) where: Base-Base interactions energy: -425.226 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.003 local terms energy: -160.779175 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -53.393 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -577.933586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.933586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.329477 (E_RNA) where: Base-Base interactions energy: -424.695 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.000 local terms energy: -153.634108 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -583.668133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.668133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.816408 (E_RNA) where: Base-Base interactions energy: -421.361 where: short stacking energy: -160.618 Base-Backbone interact. energy: -0.127 local terms energy: -162.328482 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -567.492357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.492357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.012516 (E_RNA) where: Base-Base interactions energy: -413.838 where: short stacking energy: -162.285 Base-Backbone interact. energy: -0.004 local terms energy: -154.170541 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -50.724 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: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -556.438650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.438650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.636429 (E_RNA) where: Base-Base interactions energy: -417.339 where: short stacking energy: -154.406 Base-Backbone interact. energy: -0.012 local terms energy: -139.285211 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -49.767 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: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -549.804972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.804972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.089292 (E_RNA) where: Base-Base interactions energy: -405.178 where: short stacking energy: -154.263 Base-Backbone interact. energy: -0.010 local terms energy: -144.901316 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -48.130 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: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -548.173868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.173868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.709173 (E_RNA) where: Base-Base interactions energy: -403.243 where: short stacking energy: -153.949 Base-Backbone interact. energy: -0.000 local terms energy: -145.465976 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -484.233334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.233334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.917944 (E_RNA) where: Base-Base interactions energy: -371.041 where: short stacking energy: -136.806 Base-Backbone interact. energy: 0.740 local terms energy: -121.234598 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -610.112439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.112439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.191572 (E_RNA) where: Base-Base interactions energy: -443.331 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.000 local terms energy: -166.860967 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -52.436 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: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -597.888495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.888495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.911222 (E_RNA) where: Base-Base interactions energy: -430.200 where: short stacking energy: -163.425 Base-Backbone interact. energy: -0.001 local terms energy: -167.709335 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -587.483185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.483185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.753939 (E_RNA) where: Base-Base interactions energy: -427.397 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.009 local terms energy: -160.347847 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -48.856 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: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -582.926596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.926596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.162290 (E_RNA) where: Base-Base interactions energy: -414.987 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.001 local terms energy: -168.174394 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -52.739 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: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -569.904907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.904907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.009060 (E_RNA) where: Base-Base interactions energy: -422.644 where: short stacking energy: -157.995 Base-Backbone interact. energy: -0.280 local terms energy: -147.085078 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -561.245622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.245622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.430045 (E_RNA) where: Base-Base interactions energy: -407.023 where: short stacking energy: -151.636 Base-Backbone interact. energy: -0.003 local terms energy: -154.403891 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -48.650 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: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -555.215572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.215572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.573219 (E_RNA) where: Base-Base interactions energy: -404.761 where: short stacking energy: -155.845 Base-Backbone interact. energy: -0.001 local terms energy: -150.810714 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -553.311717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.311717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.248031 (E_RNA) where: Base-Base interactions energy: -398.271 where: short stacking energy: -152.942 Base-Backbone interact. energy: -0.001 local terms energy: -155.976491 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -522.965345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.965345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.255777 (E_RNA) where: Base-Base interactions energy: -395.495 where: short stacking energy: -150.342 Base-Backbone interact. energy: -0.020 local terms energy: -127.740276 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -50.058 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: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -485.025751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.025751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.405813 (E_RNA) where: Base-Base interactions energy: -350.539 where: short stacking energy: -127.480 Base-Backbone interact. energy: -0.544 local terms energy: -135.322649 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -600.429711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.429711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.767507 (E_RNA) where: Base-Base interactions energy: -432.650 where: short stacking energy: -170.375 Base-Backbone interact. energy: -0.360 local terms energy: -167.757498 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -588.458266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.458266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.634499 (E_RNA) where: Base-Base interactions energy: -434.180 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.001 local terms energy: -154.453862 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -582.262843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.262843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.460609 (E_RNA) where: Base-Base interactions energy: -418.093 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.124 local terms energy: -164.243681 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -575.825638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.825638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.196608 (E_RNA) where: Base-Base interactions energy: -417.091 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.002 local terms energy: -159.103303 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -574.200174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.200174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.411537 (E_RNA) where: Base-Base interactions energy: -410.944 where: short stacking energy: -150.517 Base-Backbone interact. energy: -0.001 local terms energy: -163.466312 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -560.403482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.403482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.799066 (E_RNA) where: Base-Base interactions energy: -409.878 where: short stacking energy: -153.427 Base-Backbone interact. energy: -0.001 local terms energy: -150.919985 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -50.372 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: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -556.453077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.453077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.780762 (E_RNA) where: Base-Base interactions energy: -402.717 where: short stacking energy: -158.961 Base-Backbone interact. energy: -0.001 local terms energy: -154.062383 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -47.373 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: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -561.125153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.125153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.591281 (E_RNA) where: Base-Base interactions energy: -419.700 where: short stacking energy: -156.288 Base-Backbone interact. energy: -0.126 local terms energy: -141.764431 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -48.138 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: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -473.652831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.652831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.640102 (E_RNA) where: Base-Base interactions energy: -336.391 where: short stacking energy: -130.367 Base-Backbone interact. energy: -1.789 local terms energy: -139.459876 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -527.687230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.687230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.011532 (E_RNA) where: Base-Base interactions energy: -402.406 where: short stacking energy: -151.483 Base-Backbone interact. energy: 0.126 local terms energy: -125.731595 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -48.875 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: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -594.083978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.083978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.424474 (E_RNA) where: Base-Base interactions energy: -428.705 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.001 local terms energy: -165.718659 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -592.322504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.322504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.468892 (E_RNA) where: Base-Base interactions energy: -433.716 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.001 local terms energy: -158.751797 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -52.502 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -583.772093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.772093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.106937 (E_RNA) where: Base-Base interactions energy: -419.493 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.000 local terms energy: -164.613676 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -579.510341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.510341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.889492 (E_RNA) where: Base-Base interactions energy: -413.752 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.000 local terms energy: -166.136543 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -582.972632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.972632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.155976 (E_RNA) where: Base-Base interactions energy: -417.972 where: short stacking energy: -159.196 Base-Backbone interact. energy: -0.244 local terms energy: -164.940369 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -49.227 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: 387 Temperature: 1.150000 Total energy: -552.740224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.740224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.471630 (E_RNA) where: Base-Base interactions energy: -414.427 where: short stacking energy: -154.554 Base-Backbone interact. energy: -0.150 local terms energy: -138.894965 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -546.855682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.855682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.289668 (E_RNA) where: Base-Base interactions energy: -405.051 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.004 local terms energy: -142.234969 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -554.765979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.765979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.526818 (E_RNA) where: Base-Base interactions energy: -402.327 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.001 local terms energy: -153.198542 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -469.319826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.319826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.558158 (E_RNA) where: Base-Base interactions energy: -339.702 where: short stacking energy: -133.042 Base-Backbone interact. energy: -1.266 local terms energy: -131.589962 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -532.964761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.964761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.104713 (E_RNA) where: Base-Base interactions energy: -395.439 where: short stacking energy: -151.728 Base-Backbone interact. energy: -0.003 local terms energy: -137.663382 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -47.592 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: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -595.813537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.813537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.176333 (E_RNA) where: Base-Base interactions energy: -435.681 where: short stacking energy: -165.187 Base-Backbone interact. energy: -0.059 local terms energy: -160.436280 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -595.196695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.196695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.431671 (E_RNA) where: Base-Base interactions energy: -432.351 where: short stacking energy: -168.269 Base-Backbone interact. energy: -0.003 local terms energy: -163.078147 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -49.051 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: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -588.343987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.343987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.449840 (E_RNA) where: Base-Base interactions energy: -432.986 where: short stacking energy: -168.103 Base-Backbone interact. energy: -0.123 local terms energy: -155.341355 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -579.614147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.614147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.852773 (E_RNA) where: Base-Base interactions energy: -420.173 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.005 local terms energy: -159.674723 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -574.529208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.529208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.990813 (E_RNA) where: Base-Base interactions energy: -413.516 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.001 local terms energy: -161.473695 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -52.122 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: 388 Temperature: 1.150000 Total energy: -558.110090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.110090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.473258 (E_RNA) where: Base-Base interactions energy: -410.730 where: short stacking energy: -158.992 Base-Backbone interact. energy: -0.003 local terms energy: -147.740512 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -551.405004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.405004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.600020 (E_RNA) where: Base-Base interactions energy: -411.753 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.001 local terms energy: -139.846213 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -542.705512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.705512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.264863 (E_RNA) where: Base-Base interactions energy: -403.910 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.001 local terms energy: -139.353757 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -526.778495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.778495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.394750 (E_RNA) where: Base-Base interactions energy: -392.153 where: short stacking energy: -148.290 Base-Backbone interact. energy: -0.002 local terms energy: -136.076772 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -471.228488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.228488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.947806 (E_RNA) where: Base-Base interactions energy: -356.410 where: short stacking energy: -130.937 Base-Backbone interact. energy: -0.751 local terms energy: -115.786383 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -593.097621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.097621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.213550 (E_RNA) where: Base-Base interactions energy: -432.209 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.001 local terms energy: -161.003177 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -590.523578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.523578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.004331 (E_RNA) where: Base-Base interactions energy: -425.293 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.157 local terms energy: -165.554482 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -578.746904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.746904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.000991 (E_RNA) where: Base-Base interactions energy: -415.892 where: short stacking energy: -155.862 Base-Backbone interact. energy: -0.008 local terms energy: -163.100902 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -579.849253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.849253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.074704 (E_RNA) where: Base-Base interactions energy: -425.396 where: short stacking energy: -159.760 Base-Backbone interact. energy: -0.004 local terms energy: -154.674269 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -50.960 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: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -583.525083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.525083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.593610 (E_RNA) where: Base-Base interactions energy: -425.818 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.123 local terms energy: -157.652673 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -49.602 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: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -577.091225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.091225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.355842 (E_RNA) where: Base-Base interactions energy: -415.578 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.001 local terms energy: -161.776992 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -560.718046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.718046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.465716 (E_RNA) where: Base-Base interactions energy: -407.781 where: short stacking energy: -157.771 Base-Backbone interact. energy: -0.785 local terms energy: -152.899783 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -518.219397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.219397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.781730 (E_RNA) where: Base-Base interactions energy: -384.577 where: short stacking energy: -147.400 Base-Backbone interact. energy: -0.013 local terms energy: -134.263956 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -45.378 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -539.257239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.257239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.037186 (E_RNA) where: Base-Base interactions energy: -396.157 where: short stacking energy: -151.842 Base-Backbone interact. energy: -0.247 local terms energy: -143.633468 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -51.169 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: 389 Temperature: 1.350000 Total energy: -469.028961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.028961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.819083 (E_RNA) where: Base-Base interactions energy: -350.657 where: short stacking energy: -124.671 Base-Backbone interact. energy: 2.234 local terms energy: -126.396058 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 5.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -591.043260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.043260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.130440 (E_RNA) where: Base-Base interactions energy: -424.991 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.575 local terms energy: -165.564709 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -50.208 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: 390 Temperature: 0.950000 Total energy: -584.492426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.492426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.860099 (E_RNA) where: Base-Base interactions energy: -424.113 where: short stacking energy: -159.657 Base-Backbone interact. energy: -0.000 local terms energy: -160.746781 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -587.698167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.698167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.749341 (E_RNA) where: Base-Base interactions energy: -424.938 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.000 local terms energy: -162.811392 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -50.045 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: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -585.820488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.820488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.943243 (E_RNA) where: Base-Base interactions energy: -421.131 where: short stacking energy: -157.177 Base-Backbone interact. energy: -0.018 local terms energy: -164.794128 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -50.489 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: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -570.019570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.019570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.490745 (E_RNA) where: Base-Base interactions energy: -410.792 where: short stacking energy: -152.615 Base-Backbone interact. energy: -0.000 local terms energy: -159.698266 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -48.161 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: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -575.357314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.357314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.546282 (E_RNA) where: Base-Base interactions energy: -415.229 where: short stacking energy: -153.960 Base-Backbone interact. energy: -0.002 local terms energy: -160.314597 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -50.062 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: 390 Temperature: 1.200000 Total energy: -559.508923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.508923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.844103 (E_RNA) where: Base-Base interactions energy: -408.122 where: short stacking energy: -148.972 Base-Backbone interact. energy: -0.003 local terms energy: -151.719729 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -515.388863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.388863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.415004 (E_RNA) where: Base-Base interactions energy: -385.159 where: short stacking energy: -135.504 Base-Backbone interact. energy: -0.596 local terms energy: -130.660044 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -45.629 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: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -546.058680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.058680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.470135 (E_RNA) where: Base-Base interactions energy: -404.749 where: short stacking energy: -153.058 Base-Backbone interact. energy: -0.007 local terms energy: -141.714173 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -49.040 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: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -475.293976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.293976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.874155 (E_RNA) where: Base-Base interactions energy: -351.633 where: short stacking energy: -131.334 Base-Backbone interact. energy: 1.524 local terms energy: -130.765767 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -38.650 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: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -594.913086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.913086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.975169 (E_RNA) where: Base-Base interactions energy: -428.964 where: short stacking energy: -166.229 Base-Backbone interact. energy: -0.000 local terms energy: -166.010387 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -600.768213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.768213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.960014 (E_RNA) where: Base-Base interactions energy: -436.563 where: short stacking energy: -161.945 Base-Backbone interact. energy: -0.000 local terms energy: -164.396571 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -50.968 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: 391 Temperature: 1.000000 Total energy: -575.857625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.857625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.162577 (E_RNA) where: Base-Base interactions energy: -429.397 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.001 local terms energy: -146.764621 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -50.303 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: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -576.074293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.074293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.381267 (E_RNA) where: Base-Base interactions energy: -422.116 where: short stacking energy: -156.849 Base-Backbone interact. energy: -0.289 local terms energy: -153.976537 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -48.565 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: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -571.008433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.008433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.440864 (E_RNA) where: Base-Base interactions energy: -416.012 where: short stacking energy: -154.162 Base-Backbone interact. energy: -0.003 local terms energy: -155.426233 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -561.539617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.539617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.110638 (E_RNA) where: Base-Base interactions energy: -411.264 where: short stacking energy: -155.053 Base-Backbone interact. energy: 0.460 local terms energy: -151.306104 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -559.141442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.141442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.524098 (E_RNA) where: Base-Base interactions energy: -407.854 where: short stacking energy: -153.483 Base-Backbone interact. energy: -0.001 local terms energy: -151.669288 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -48.859 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: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -543.383610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.383610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.861721 (E_RNA) where: Base-Base interactions energy: -394.190 where: short stacking energy: -146.015 Base-Backbone interact. energy: -0.000 local terms energy: -149.671558 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -517.960732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.960732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.508633 (E_RNA) where: Base-Base interactions energy: -377.869 where: short stacking energy: -131.828 Base-Backbone interact. energy: -0.576 local terms energy: -140.488938 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -486.858731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.858731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.180002 (E_RNA) where: Base-Base interactions energy: -359.019 where: short stacking energy: -131.323 Base-Backbone interact. energy: 2.053 local terms energy: -134.213416 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -596.979283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.979283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.050491 (E_RNA) where: Base-Base interactions energy: -430.487 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.001 local terms energy: -166.562539 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -579.320259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.320259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.793071 (E_RNA) where: Base-Base interactions energy: -426.905 where: short stacking energy: -166.205 Base-Backbone interact. energy: -0.000 local terms energy: -152.887542 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -48.652 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: 392 Temperature: 1.000000 Total energy: -587.752029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.752029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.026627 (E_RNA) where: Base-Base interactions energy: -424.537 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.011 local terms energy: -163.478879 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -587.144374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.144374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.493344 (E_RNA) where: Base-Base interactions energy: -434.473 where: short stacking energy: -168.607 Base-Backbone interact. energy: -0.001 local terms energy: -153.019144 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -576.382849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.382849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.694454 (E_RNA) where: Base-Base interactions energy: -416.625 where: short stacking energy: -153.412 Base-Backbone interact. energy: -0.122 local terms energy: -159.947761 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -580.175714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.175714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.513970 (E_RNA) where: Base-Base interactions energy: -421.113 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.446 local terms energy: -158.954624 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -49.935 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: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -557.700589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.700589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.844803 (E_RNA) where: Base-Base interactions energy: -406.933 where: short stacking energy: -151.684 Base-Backbone interact. energy: -0.003 local terms energy: -150.909017 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -555.055732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.055732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.180606 (E_RNA) where: Base-Base interactions energy: -396.725 where: short stacking energy: -148.584 Base-Backbone interact. energy: -0.020 local terms energy: -158.436164 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -48.844 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: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -512.859930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.859930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.470571 (E_RNA) where: Base-Base interactions energy: -380.248 where: short stacking energy: -142.936 Base-Backbone interact. energy: 1.125 local terms energy: -134.988737 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -456.368083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.368083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.098688 (E_RNA) where: Base-Base interactions energy: -339.690 where: short stacking energy: -126.919 Base-Backbone interact. energy: -1.283 local terms energy: -123.125294 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 7.731 (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: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -595.398224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.398224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.633552 (E_RNA) where: Base-Base interactions energy: -437.331 where: short stacking energy: -170.814 Base-Backbone interact. energy: -0.003 local terms energy: -158.298943 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -52.505 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: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -586.546384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.546384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.837331 (E_RNA) where: Base-Base interactions energy: -421.185 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.041 local terms energy: -165.610765 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -580.891414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.891414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.928812 (E_RNA) where: Base-Base interactions energy: -431.644 where: short stacking energy: -165.774 Base-Backbone interact. energy: -0.003 local terms energy: -149.281569 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -48.783 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: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -576.320925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.320925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.463492 (E_RNA) where: Base-Base interactions energy: -424.149 where: short stacking energy: -157.477 Base-Backbone interact. energy: -0.000 local terms energy: -152.314320 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -570.530296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.530296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.791376 (E_RNA) where: Base-Base interactions energy: -420.648 where: short stacking energy: -159.653 Base-Backbone interact. energy: -0.003 local terms energy: -150.139602 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -50.630 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: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -569.763628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.763628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.060127 (E_RNA) where: Base-Base interactions energy: -425.469 where: short stacking energy: -165.009 Base-Backbone interact. energy: -0.001 local terms energy: -144.590221 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -563.629420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.629420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.767821 (E_RNA) where: Base-Base interactions energy: -413.415 where: short stacking energy: -158.144 Base-Backbone interact. energy: -0.238 local terms energy: -150.114426 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -521.226876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.226876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.831621 (E_RNA) where: Base-Base interactions energy: -380.374 where: short stacking energy: -139.708 Base-Backbone interact. energy: -0.006 local terms energy: -142.108893 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -44.479 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -535.952182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.952182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.332510 (E_RNA) where: Base-Base interactions energy: -410.314 where: short stacking energy: -158.714 Base-Backbone interact. energy: -0.021 local terms energy: -125.997578 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -48.600 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: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -472.487891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.487891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.926517 (E_RNA) where: Base-Base interactions energy: -349.731 where: short stacking energy: -124.412 Base-Backbone interact. energy: -1.382 local terms energy: -125.814170 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -593.358163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.358163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.412120 (E_RNA) where: Base-Base interactions energy: -430.108 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.150 local terms energy: -163.154428 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -603.294306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.294306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.432422 (E_RNA) where: Base-Base interactions energy: -435.091 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.001 local terms energy: -168.340658 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -579.374561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.374561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.645971 (E_RNA) where: Base-Base interactions energy: -418.315 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.001 local terms energy: -161.330118 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -565.439849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.439849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.673999 (E_RNA) where: Base-Base interactions energy: -415.883 where: short stacking energy: -154.183 Base-Backbone interact. energy: -0.010 local terms energy: -149.780376 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -570.314413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.314413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.465358 (E_RNA) where: Base-Base interactions energy: -419.182 where: short stacking energy: -160.136 Base-Backbone interact. energy: -0.034 local terms energy: -151.248954 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -50.138 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: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -581.682166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.682166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.916171 (E_RNA) where: Base-Base interactions energy: -420.197 where: short stacking energy: -162.293 Base-Backbone interact. energy: -0.000 local terms energy: -161.719029 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -52.529 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: 394 Temperature: 1.200000 Total energy: -553.307451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.307451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.660076 (E_RNA) where: Base-Base interactions energy: -404.338 where: short stacking energy: -148.955 Base-Backbone interact. energy: -0.302 local terms energy: -149.020688 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -528.008841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.008841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.626354 (E_RNA) where: Base-Base interactions energy: -392.009 where: short stacking energy: -143.206 Base-Backbone interact. energy: -0.134 local terms energy: -136.814007 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -469.969070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.969070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.270823 (E_RNA) where: Base-Base interactions energy: -344.988 where: short stacking energy: -124.133 Base-Backbone interact. energy: -0.825 local terms energy: -128.458213 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -527.672787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.672787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.325173 (E_RNA) where: Base-Base interactions energy: -378.825 where: short stacking energy: -141.466 Base-Backbone interact. energy: -0.240 local terms energy: -149.259660 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -48.708 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: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -600.745149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.745149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.008589 (E_RNA) where: Base-Base interactions energy: -435.821 where: short stacking energy: -169.803 Base-Backbone interact. energy: -0.123 local terms energy: -165.064922 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -50.612 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: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -595.832350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.832350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.220551 (E_RNA) where: Base-Base interactions energy: -433.627 where: short stacking energy: -163.830 Base-Backbone interact. energy: -0.001 local terms energy: -162.593020 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -581.420829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.420829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.672344 (E_RNA) where: Base-Base interactions energy: -423.439 where: short stacking energy: -161.369 Base-Backbone interact. energy: -0.003 local terms energy: -158.230656 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -573.182821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.182821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.318745 (E_RNA) where: Base-Base interactions energy: -423.873 where: short stacking energy: -156.399 Base-Backbone interact. energy: -0.002 local terms energy: -149.444525 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -549.841828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.841828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.146171 (E_RNA) where: Base-Base interactions energy: -410.107 where: short stacking energy: -156.052 Base-Backbone interact. energy: -0.020 local terms energy: -140.019249 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -50.188 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: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -558.958692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.958692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.249429 (E_RNA) where: Base-Base interactions energy: -410.689 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.070 local terms energy: -148.490323 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -552.868907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.868907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.041440 (E_RNA) where: Base-Base interactions energy: -408.818 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.014 local terms energy: -144.208854 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -538.039769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.039769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.559247 (E_RNA) where: Base-Base interactions energy: -404.453 where: short stacking energy: -152.456 Base-Backbone interact. energy: -0.013 local terms energy: -134.268224 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -499.073407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.073407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.861493 (E_RNA) where: Base-Base interactions energy: -366.630 where: short stacking energy: -130.954 Base-Backbone interact. energy: -1.526 local terms energy: -132.705504 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -517.177764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.177764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.097376 (E_RNA) where: Base-Base interactions energy: -381.534 where: short stacking energy: -139.070 Base-Backbone interact. energy: -0.005 local terms energy: -136.558531 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -598.273082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.273082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.573276 (E_RNA) where: Base-Base interactions energy: -434.847 where: short stacking energy: -169.886 Base-Backbone interact. energy: -0.001 local terms energy: -164.628509 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -52.206 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -585.376479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.376479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.516230 (E_RNA) where: Base-Base interactions energy: -421.196 where: short stacking energy: -159.529 Base-Backbone interact. energy: -0.000 local terms energy: -165.862127 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -580.104007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.104007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.493808 (E_RNA) where: Base-Base interactions energy: -426.085 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.586 local terms energy: -153.823612 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -573.142099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.142099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.432568 (E_RNA) where: Base-Base interactions energy: -419.137 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.001 local terms energy: -154.294800 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -553.928034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.928034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.096139 (E_RNA) where: Base-Base interactions energy: -404.850 where: short stacking energy: -150.413 Base-Backbone interact. energy: -0.007 local terms energy: -149.239271 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -542.690644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.690644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.093853 (E_RNA) where: Base-Base interactions energy: -400.323 where: short stacking energy: -152.685 Base-Backbone interact. energy: -0.001 local terms energy: -142.770147 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -46.718 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: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -556.259438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.259438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.325557 (E_RNA) where: Base-Base interactions energy: -420.345 where: short stacking energy: -156.790 Base-Backbone interact. energy: 1.198 local terms energy: -137.178096 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -47.805 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: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -544.757813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.757813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.335120 (E_RNA) where: Base-Base interactions energy: -395.262 where: short stacking energy: -149.631 Base-Backbone interact. energy: -0.005 local terms energy: -150.067999 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -48.529 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: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -527.979790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.979790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.407933 (E_RNA) where: Base-Base interactions energy: -398.255 where: short stacking energy: -148.961 Base-Backbone interact. energy: -0.017 local terms energy: -130.135302 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -46.175 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: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -472.053199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.053199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.603275 (E_RNA) where: Base-Base interactions energy: -359.271 where: short stacking energy: -126.997 Base-Backbone interact. energy: 2.078 local terms energy: -117.409603 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -594.724951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.724951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.841595 (E_RNA) where: Base-Base interactions energy: -432.743 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.077 local terms energy: -162.021785 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -590.493865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.493865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.812652 (E_RNA) where: Base-Base interactions energy: -425.674 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.001 local terms energy: -165.137450 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -49.887 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: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -578.725683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.725683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.797973 (E_RNA) where: Base-Base interactions energy: -427.903 where: short stacking energy: -162.945 Base-Backbone interact. energy: -0.013 local terms energy: -150.881821 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -573.499811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.499811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.618952 (E_RNA) where: Base-Base interactions energy: -413.926 where: short stacking energy: -155.181 Base-Backbone interact. energy: -0.001 local terms energy: -159.691608 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -570.007106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.007106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.085204 (E_RNA) where: Base-Base interactions energy: -417.628 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.002 local terms energy: -152.454736 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -560.790658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.790658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.914453 (E_RNA) where: Base-Base interactions energy: -412.665 where: short stacking energy: -152.563 Base-Backbone interact. energy: -0.012 local terms energy: -150.157304 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -538.978201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.978201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.205959 (E_RNA) where: Base-Base interactions energy: -399.020 where: short stacking energy: -150.354 Base-Backbone interact. energy: -0.010 local terms energy: -140.175775 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -542.304835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.304835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.891153 (E_RNA) where: Base-Base interactions energy: -389.188 where: short stacking energy: -148.242 Base-Backbone interact. energy: -0.009 local terms energy: -153.694129 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -550.299930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.299930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.825290 (E_RNA) where: Base-Base interactions energy: -399.132 where: short stacking energy: -152.674 Base-Backbone interact. energy: -0.005 local terms energy: -151.687524 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -48.347 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: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -447.660241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.660241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.866559 (E_RNA) where: Base-Base interactions energy: -338.189 where: short stacking energy: -123.168 Base-Backbone interact. energy: -0.217 local terms energy: -110.460794 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -31.619 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -598.155427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.155427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.249564 (E_RNA) where: Base-Base interactions energy: -429.501 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.002 local terms energy: -168.746342 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -51.660 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: 398 Temperature: 0.950000 Total energy: -590.243079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.243079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.599504 (E_RNA) where: Base-Base interactions energy: -424.340 where: short stacking energy: -160.728 Base-Backbone interact. energy: -0.010 local terms energy: -166.341764 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -568.438729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.438729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.576279 (E_RNA) where: Base-Base interactions energy: -422.793 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.167 local terms energy: -145.616467 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -48.619 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: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -577.225682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.225682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.551989 (E_RNA) where: Base-Base interactions energy: -417.959 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.001 local terms energy: -159.592300 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -559.329290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.329290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.027322 (E_RNA) where: Base-Base interactions energy: -410.313 where: short stacking energy: -156.642 Base-Backbone interact. energy: -0.010 local terms energy: -149.704224 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -572.870612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.870612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.251599 (E_RNA) where: Base-Base interactions energy: -417.760 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.000 local terms energy: -155.490985 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -50.473 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: 398 Temperature: 1.200000 Total energy: -548.714559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.714559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.886173 (E_RNA) where: Base-Base interactions energy: -408.689 where: short stacking energy: -157.006 Base-Backbone interact. energy: -0.081 local terms energy: -140.116818 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -48.245 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: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -543.918285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.918285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.501095 (E_RNA) where: Base-Base interactions energy: -400.551 where: short stacking energy: -149.253 Base-Backbone interact. energy: -0.001 local terms energy: -143.949457 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -527.442170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.442170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.750438 (E_RNA) where: Base-Base interactions energy: -392.014 where: short stacking energy: -148.444 Base-Backbone interact. energy: -0.007 local terms energy: -135.729507 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -452.279286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.279286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.625218 (E_RNA) where: Base-Base interactions energy: -342.238 where: short stacking energy: -122.839 Base-Backbone interact. energy: 1.934 local terms energy: -114.321817 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 2.346 (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: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -601.587333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.587333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.915350 (E_RNA) where: Base-Base interactions energy: -427.037 where: short stacking energy: -161.282 Base-Backbone interact. energy: -0.289 local terms energy: -174.589556 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -587.005212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.005212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.180302 (E_RNA) where: Base-Base interactions energy: -428.192 where: short stacking energy: -165.178 Base-Backbone interact. energy: -0.001 local terms energy: -158.986552 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -573.218879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.218879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.488698 (E_RNA) where: Base-Base interactions energy: -416.472 where: short stacking energy: -157.652 Base-Backbone interact. energy: -0.001 local terms energy: -157.014972 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -569.081920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.081920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.271801 (E_RNA) where: Base-Base interactions energy: -412.904 where: short stacking energy: -158.808 Base-Backbone interact. energy: -0.005 local terms energy: -156.363464 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -579.844476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.844476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.309739 (E_RNA) where: Base-Base interactions energy: -423.066 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.001 local terms energy: -157.242920 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -563.297727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.297727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.638727 (E_RNA) where: Base-Base interactions energy: -410.747 where: short stacking energy: -156.488 Base-Backbone interact. energy: -0.006 local terms energy: -152.885110 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -548.016863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.016863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.426600 (E_RNA) where: Base-Base interactions energy: -402.001 where: short stacking energy: -151.633 Base-Backbone interact. energy: -0.006 local terms energy: -146.420316 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -544.993741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.993741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.432496 (E_RNA) where: Base-Base interactions energy: -396.300 where: short stacking energy: -150.670 Base-Backbone interact. energy: -0.006 local terms energy: -149.126500 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -538.151437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.151437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.540766 (E_RNA) where: Base-Base interactions energy: -389.434 where: short stacking energy: -148.221 Base-Backbone interact. energy: -0.588 local terms energy: -148.519204 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -51.025 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: 399 Temperature: 1.350000 Total energy: -490.307631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.307631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.397399 (E_RNA) where: Base-Base interactions energy: -364.120 where: short stacking energy: -130.792 Base-Backbone interact. energy: -0.401 local terms energy: -127.876264 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -599.299294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.299294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.593962 (E_RNA) where: Base-Base interactions energy: -431.568 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.001 local terms energy: -168.025066 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -50.184 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: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -595.884397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.884397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.145990 (E_RNA) where: Base-Base interactions energy: -424.985 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.002 local terms energy: -171.159594 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -53.153 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -572.884990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.884990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.274987 (E_RNA) where: Base-Base interactions energy: -416.398 where: short stacking energy: -154.221 Base-Backbone interact. energy: -0.003 local terms energy: -156.873776 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -571.570926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.570926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.395033 (E_RNA) where: Base-Base interactions energy: -420.617 where: short stacking energy: -157.019 Base-Backbone interact. energy: -0.006 local terms energy: -151.772126 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -563.126574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.126574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.282833 (E_RNA) where: Base-Base interactions energy: -413.432 where: short stacking energy: -154.059 Base-Backbone interact. energy: -0.005 local terms energy: -149.845424 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -48.098 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: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -559.940286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.940286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.676101 (E_RNA) where: Base-Base interactions energy: -396.623 where: short stacking energy: -149.598 Base-Backbone interact. energy: -0.000 local terms energy: -164.052520 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -562.953341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.953341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.426182 (E_RNA) where: Base-Base interactions energy: -416.909 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.596 local terms energy: -145.921819 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -538.741929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.741929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.891849 (E_RNA) where: Base-Base interactions energy: -406.832 where: short stacking energy: -156.867 Base-Backbone interact. energy: -0.071 local terms energy: -131.988436 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -547.195193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.195193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.791309 (E_RNA) where: Base-Base interactions energy: -405.664 where: short stacking energy: -156.113 Base-Backbone interact. energy: -0.004 local terms energy: -142.123577 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -458.515690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.515690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.055252 (E_RNA) where: Base-Base interactions energy: -349.206 where: short stacking energy: -129.394 Base-Backbone interact. energy: -0.403 local terms energy: -113.446178 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -600.806954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.806954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.205382 (E_RNA) where: Base-Base interactions energy: -438.152 where: short stacking energy: -167.004 Base-Backbone interact. energy: -0.001 local terms energy: -163.052762 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -594.778683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.778683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.885145 (E_RNA) where: Base-Base interactions energy: -436.118 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.001 local terms energy: -158.766260 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -51.835 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: 401 Temperature: 1.000000 Total energy: -576.383803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.383803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.613538 (E_RNA) where: Base-Base interactions energy: -419.353 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.007 local terms energy: -157.824169 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -578.474226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.474226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.623736 (E_RNA) where: Base-Base interactions energy: -431.615 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.003 local terms energy: -147.005632 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -50.377 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: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -562.006138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.006138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.134026 (E_RNA) where: Base-Base interactions energy: -417.678 where: short stacking energy: -155.386 Base-Backbone interact. energy: 0.086 local terms energy: -144.542565 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -47.173 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: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -565.342731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.342731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.665188 (E_RNA) where: Base-Base interactions energy: -420.226 where: short stacking energy: -157.586 Base-Backbone interact. energy: -0.279 local terms energy: -145.160416 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -550.519591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.519591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.071260 (E_RNA) where: Base-Base interactions energy: -403.976 where: short stacking energy: -148.763 Base-Backbone interact. energy: -0.002 local terms energy: -147.093061 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -553.640221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.640221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.756242 (E_RNA) where: Base-Base interactions energy: -406.771 where: short stacking energy: -153.970 Base-Backbone interact. energy: -0.290 local terms energy: -146.695408 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -47.413 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: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -534.066150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.066150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.204348 (E_RNA) where: Base-Base interactions energy: -402.735 where: short stacking energy: -153.690 Base-Backbone interact. energy: -0.047 local terms energy: -131.422606 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -48.783 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: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -455.836586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.836586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.414737 (E_RNA) where: Base-Base interactions energy: -340.612 where: short stacking energy: -134.862 Base-Backbone interact. energy: 9.017 local terms energy: -126.819817 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 2.578 (S_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: 402 Temperature: 0.900000 Total energy: -602.898213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.898213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.324008 (E_RNA) where: Base-Base interactions energy: -437.643 where: short stacking energy: -168.087 Base-Backbone interact. energy: -0.000 local terms energy: -165.680674 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -50.707 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: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -591.011044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.011044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.343444 (E_RNA) where: Base-Base interactions energy: -427.144 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.000 local terms energy: -164.198801 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -50.313 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: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -574.291931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.291931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.701536 (E_RNA) where: Base-Base interactions energy: -423.913 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.011 local terms energy: -152.283856 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -574.587856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.587856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.768283 (E_RNA) where: Base-Base interactions energy: -416.741 where: short stacking energy: -154.783 Base-Backbone interact. energy: -0.002 local terms energy: -158.025472 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -50.278 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: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -567.295888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.295888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.860552 (E_RNA) where: Base-Base interactions energy: -409.858 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.001 local terms energy: -158.001560 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -577.604683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.604683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.143880 (E_RNA) where: Base-Base interactions energy: -421.740 where: short stacking energy: -167.730 Base-Backbone interact. energy: 1.216 local terms energy: -157.620172 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -551.503048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.503048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.936279 (E_RNA) where: Base-Base interactions energy: -403.076 where: short stacking energy: -149.914 Base-Backbone interact. energy: -0.005 local terms energy: -148.855925 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -555.915809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.915809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.243400 (E_RNA) where: Base-Base interactions energy: -407.617 where: short stacking energy: -156.841 Base-Backbone interact. energy: -0.414 local terms energy: -148.212913 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -49.645 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: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -532.543744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.543744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.321261 (E_RNA) where: Base-Base interactions energy: -394.165 where: short stacking energy: -155.807 Base-Backbone interact. energy: -0.007 local terms energy: -139.149213 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -449.334676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.334676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.592317 (E_RNA) where: Base-Base interactions energy: -337.551 where: short stacking energy: -119.788 Base-Backbone interact. energy: 0.305 local terms energy: -114.345965 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -594.977221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.977221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.147548 (E_RNA) where: Base-Base interactions energy: -437.089 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.002 local terms energy: -158.056688 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -591.486489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.486489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.569748 (E_RNA) where: Base-Base interactions energy: -423.429 where: short stacking energy: -167.350 Base-Backbone interact. energy: -0.004 local terms energy: -168.301845 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -52.541 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -583.680166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.680166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.945408 (E_RNA) where: Base-Base interactions energy: -424.151 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.163 local terms energy: -159.630629 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -50.186 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: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -569.253919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.253919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.534301 (E_RNA) where: Base-Base interactions energy: -422.530 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.002 local terms energy: -147.002454 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -565.477940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.477940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.751867 (E_RNA) where: Base-Base interactions energy: -411.262 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.001 local terms energy: -154.489560 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -565.501822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.501822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.036974 (E_RNA) where: Base-Base interactions energy: -418.151 where: short stacking energy: -155.592 Base-Backbone interact. energy: -0.043 local terms energy: -147.843062 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -562.704485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.704485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.860312 (E_RNA) where: Base-Base interactions energy: -417.411 where: short stacking energy: -157.154 Base-Backbone interact. energy: -0.001 local terms energy: -145.447756 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -51.819 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: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -545.750472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.750472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.295928 (E_RNA) where: Base-Base interactions energy: -402.525 where: short stacking energy: -148.702 Base-Backbone interact. energy: -0.010 local terms energy: -143.761004 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -47.333 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: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -562.273614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.273614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.777532 (E_RNA) where: Base-Base interactions energy: -418.808 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.122 local terms energy: -143.847640 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -429.053205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.053205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.633798 (E_RNA) where: Base-Base interactions energy: -317.850 where: short stacking energy: -113.859 Base-Backbone interact. energy: 0.405 local terms energy: -115.189131 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -30.980 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -597.104179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.104179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.444287 (E_RNA) where: Base-Base interactions energy: -432.303 where: short stacking energy: -168.025 Base-Backbone interact. energy: -0.004 local terms energy: -166.592047 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -579.194877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.194877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.233097 (E_RNA) where: Base-Base interactions energy: -425.686 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.295 local terms energy: -153.252543 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -47.125 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: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -574.772126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.772126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.059531 (E_RNA) where: Base-Base interactions energy: -411.369 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.001 local terms energy: -163.689470 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -577.839950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.839950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.965320 (E_RNA) where: Base-Base interactions energy: -417.969 where: short stacking energy: -156.410 Base-Backbone interact. energy: -0.167 local terms energy: -159.908193 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -569.832053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.832053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.922352 (E_RNA) where: Base-Base interactions energy: -420.289 where: short stacking energy: -158.842 Base-Backbone interact. energy: 2.129 local terms energy: -151.762150 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -51.582 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: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -564.442549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.442549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.860045 (E_RNA) where: Base-Base interactions energy: -410.330 where: short stacking energy: -153.462 Base-Backbone interact. energy: -0.001 local terms energy: -154.529390 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -47.792 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: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -548.027630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.027630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.170288 (E_RNA) where: Base-Base interactions energy: -405.383 where: short stacking energy: -153.132 Base-Backbone interact. energy: -0.001 local terms energy: -142.786349 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -46.608 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: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -553.734735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.734735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.111082 (E_RNA) where: Base-Base interactions energy: -402.852 where: short stacking energy: -148.821 Base-Backbone interact. energy: -0.001 local terms energy: -151.257930 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -542.405365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.405365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.097194 (E_RNA) where: Base-Base interactions energy: -387.333 where: short stacking energy: -148.963 Base-Backbone interact. energy: -0.285 local terms energy: -155.479592 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.059 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: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -451.463810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.463810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.728892 (E_RNA) where: Base-Base interactions energy: -324.968 where: short stacking energy: -120.840 Base-Backbone interact. energy: -0.809 local terms energy: -126.952638 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -600.958846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.958846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.116368 (E_RNA) where: Base-Base interactions energy: -436.936 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.001 local terms energy: -165.335988 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -597.391800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.391800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.507166 (E_RNA) where: Base-Base interactions energy: -431.399 where: short stacking energy: -159.369 Base-Backbone interact. energy: -0.001 local terms energy: -166.107413 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -588.693726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.693726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.957873 (E_RNA) where: Base-Base interactions energy: -422.935 where: short stacking energy: -162.961 Base-Backbone interact. energy: -0.125 local terms energy: -165.898726 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -577.211464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.211464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.283048 (E_RNA) where: Base-Base interactions energy: -422.562 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.004 local terms energy: -154.717041 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -49.479 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: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -568.271257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.271257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.483734 (E_RNA) where: Base-Base interactions energy: -409.406 where: short stacking energy: -152.102 Base-Backbone interact. energy: -0.577 local terms energy: -159.057153 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -550.214622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.214622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.283050 (E_RNA) where: Base-Base interactions energy: -403.966 where: short stacking energy: -154.828 Base-Backbone interact. energy: -0.002 local terms energy: -146.314604 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -46.104 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: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -560.674375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.674375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.044850 (E_RNA) where: Base-Base interactions energy: -408.179 where: short stacking energy: -154.502 Base-Backbone interact. energy: -0.001 local terms energy: -152.865073 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -49.926 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: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -565.897718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.897718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.268080 (E_RNA) where: Base-Base interactions energy: -404.975 where: short stacking energy: -154.167 Base-Backbone interact. energy: -0.001 local terms energy: -161.292332 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -542.552581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.552581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.979569 (E_RNA) where: Base-Base interactions energy: -400.861 where: short stacking energy: -150.257 Base-Backbone interact. energy: -0.001 local terms energy: -142.117686 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -49.282 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: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -415.900474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.900474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.337464 (E_RNA) where: Base-Base interactions energy: -306.631 where: short stacking energy: -107.198 Base-Backbone interact. energy: 1.122 local terms energy: -116.827618 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -32.126 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -599.474993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.474993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.631754 (E_RNA) where: Base-Base interactions energy: -430.909 where: short stacking energy: -168.411 Base-Backbone interact. energy: -0.004 local terms energy: -168.807596 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.157 (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: 406 Temperature: 0.950000 Total energy: -582.994354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.994354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.152155 (E_RNA) where: Base-Base interactions energy: -429.144 where: short stacking energy: -163.107 Base-Backbone interact. energy: -0.001 local terms energy: -154.007152 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -587.418853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.418853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.607152 (E_RNA) where: Base-Base interactions energy: -424.439 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.036 local terms energy: -163.132125 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -573.729716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.729716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.783221 (E_RNA) where: Base-Base interactions energy: -429.338 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.044 local terms energy: -145.336115 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -570.114156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.114156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.266423 (E_RNA) where: Base-Base interactions energy: -416.149 where: short stacking energy: -160.818 Base-Backbone interact. energy: 0.300 local terms energy: -156.788441 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.371 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -558.455258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.455258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.994856 (E_RNA) where: Base-Base interactions energy: -419.103 where: short stacking energy: -159.277 Base-Backbone interact. energy: -0.005 local terms energy: -139.887049 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -565.064329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.064329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.424622 (E_RNA) where: Base-Base interactions energy: -409.079 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.002 local terms energy: -156.343099 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -51.143 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: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -546.916812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.916812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.330318 (E_RNA) where: Base-Base interactions energy: -400.392 where: short stacking energy: -159.666 Base-Backbone interact. energy: -0.003 local terms energy: -146.935138 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -50.868 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: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -542.182400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.182400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.540632 (E_RNA) where: Base-Base interactions energy: -399.172 where: short stacking energy: -149.998 Base-Backbone interact. energy: -0.001 local terms energy: -143.367158 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -47.796 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: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -437.415530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.415530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.337639 (E_RNA) where: Base-Base interactions energy: -316.905 where: short stacking energy: -117.682 Base-Backbone interact. energy: -1.106 local terms energy: -124.326814 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -598.880260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.880260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.938819 (E_RNA) where: Base-Base interactions energy: -424.981 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.004 local terms energy: -173.953890 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -588.853754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.853754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.262952 (E_RNA) where: Base-Base interactions energy: -432.099 where: short stacking energy: -165.119 Base-Backbone interact. energy: -0.001 local terms energy: -157.374120 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -592.472586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.472586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.530342 (E_RNA) where: Base-Base interactions energy: -427.481 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.002 local terms energy: -165.047516 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -575.326192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.326192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.418738 (E_RNA) where: Base-Base interactions energy: -422.065 where: short stacking energy: -157.089 Base-Backbone interact. energy: 1.137 local terms energy: -154.647008 where: bonds (distance) C4'-P energy: -11.410 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -569.125953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.125953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.391952 (E_RNA) where: Base-Base interactions energy: -419.592 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.002 local terms energy: -149.798106 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -570.170004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.170004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.633263 (E_RNA) where: Base-Base interactions energy: -422.973 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.005 local terms energy: -147.655273 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -556.408002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.408002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.669434 (E_RNA) where: Base-Base interactions energy: -420.557 where: short stacking energy: -158.398 Base-Backbone interact. energy: 0.382 local terms energy: -136.494959 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -555.578397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.578397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.462419 (E_RNA) where: Base-Base interactions energy: -399.194 where: short stacking energy: -151.117 Base-Backbone interact. energy: -0.158 local terms energy: -157.110587 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -544.195639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.195639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.624717 (E_RNA) where: Base-Base interactions energy: -407.206 where: short stacking energy: -151.501 Base-Backbone interact. energy: -0.159 local terms energy: -137.259572 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -450.825095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.825095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.778280 (E_RNA) where: Base-Base interactions energy: -342.055 where: short stacking energy: -122.539 Base-Backbone interact. energy: -0.612 local terms energy: -111.111023 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -585.223220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.223220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.666793 (E_RNA) where: Base-Base interactions energy: -431.314 where: short stacking energy: -163.158 Base-Backbone interact. energy: -0.001 local terms energy: -155.270718 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -591.553865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.553865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.748554 (E_RNA) where: Base-Base interactions energy: -421.589 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.000 local terms energy: -170.183714 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -587.179773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.179773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.584427 (E_RNA) where: Base-Base interactions energy: -424.020 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.247 local terms energy: -163.317517 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -52.285 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -571.958638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.958638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.063082 (E_RNA) where: Base-Base interactions energy: -412.471 where: short stacking energy: -158.140 Base-Backbone interact. energy: -0.048 local terms energy: -161.003086 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -576.614118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.614118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.175290 (E_RNA) where: Base-Base interactions energy: -419.929 where: short stacking energy: -161.213 Base-Backbone interact. energy: -0.002 local terms energy: -157.243833 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -567.527678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.527678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.746359 (E_RNA) where: Base-Base interactions energy: -411.433 where: short stacking energy: -155.765 Base-Backbone interact. energy: -0.122 local terms energy: -156.190846 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -50.464 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: 408 Temperature: 1.200000 Total energy: -559.699926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.699926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.965112 (E_RNA) where: Base-Base interactions energy: -423.177 where: short stacking energy: -163.272 Base-Backbone interact. energy: -0.001 local terms energy: -136.787803 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -13.248 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -49.210 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: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -540.274305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.274305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.117312 (E_RNA) where: Base-Base interactions energy: -394.730 where: short stacking energy: -152.015 Base-Backbone interact. energy: -0.168 local terms energy: -146.219073 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -533.412064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.412064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.786852 (E_RNA) where: Base-Base interactions energy: -402.394 where: short stacking energy: -149.981 Base-Backbone interact. energy: -0.008 local terms energy: -131.384596 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -47.852 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: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -448.614185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.614185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.741025 (E_RNA) where: Base-Base interactions energy: -331.040 where: short stacking energy: -115.675 Base-Backbone interact. energy: 0.717 local terms energy: -120.417825 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -595.335544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.335544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.590577 (E_RNA) where: Base-Base interactions energy: -431.160 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.002 local terms energy: -164.428281 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -590.213227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.213227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.542983 (E_RNA) where: Base-Base interactions energy: -421.873 where: short stacking energy: -162.042 Base-Backbone interact. energy: -0.002 local terms energy: -168.667596 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -50.399 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: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -579.126993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.126993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.269218 (E_RNA) where: Base-Base interactions energy: -421.428 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.001 local terms energy: -157.840224 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -581.997605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.997605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.211796 (E_RNA) where: Base-Base interactions energy: -424.042 where: short stacking energy: -161.119 Base-Backbone interact. energy: -0.291 local terms energy: -157.878487 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -571.817948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.817948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.236188 (E_RNA) where: Base-Base interactions energy: -421.194 where: short stacking energy: -163.095 Base-Backbone interact. energy: -0.045 local terms energy: -152.035053 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -569.580150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.580150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.712667 (E_RNA) where: Base-Base interactions energy: -410.234 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.013 local terms energy: -159.465003 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -51.469 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: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -554.661827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.661827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.014091 (E_RNA) where: Base-Base interactions energy: -412.279 where: short stacking energy: -155.809 Base-Backbone interact. energy: -0.001 local terms energy: -142.734563 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -49.712 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: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -550.656442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.656442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.872079 (E_RNA) where: Base-Base interactions energy: -400.365 where: short stacking energy: -149.139 Base-Backbone interact. energy: -0.005 local terms energy: -150.501599 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -527.217085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.217085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.728276 (E_RNA) where: Base-Base interactions energy: -396.758 where: short stacking energy: -148.763 Base-Backbone interact. energy: -0.001 local terms energy: -130.968707 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -415.402029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.402029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.495305 (E_RNA) where: Base-Base interactions energy: -312.966 where: short stacking energy: -115.813 Base-Backbone interact. energy: -0.501 local terms energy: -111.028529 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -30.643 Dist. restrs. and SS energy: 9.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -594.356097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.356097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.450731 (E_RNA) where: Base-Base interactions energy: -429.292 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.001 local terms energy: -165.292687 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -591.308835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.308835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.560651 (E_RNA) where: Base-Base interactions energy: -419.389 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.042 local terms energy: -172.129673 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -592.365620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.365620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.667641 (E_RNA) where: Base-Base interactions energy: -430.394 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.001 local terms energy: -162.272666 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -52.148 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: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -573.372443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.372443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.831670 (E_RNA) where: Base-Base interactions energy: -407.510 where: short stacking energy: -157.211 Base-Backbone interact. energy: -0.000 local terms energy: -166.321003 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -51.042 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: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -574.747769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.747769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.929544 (E_RNA) where: Base-Base interactions energy: -418.761 where: short stacking energy: -160.565 Base-Backbone interact. energy: -0.001 local terms energy: -156.167273 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -558.556432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.556432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.995463 (E_RNA) where: Base-Base interactions energy: -405.354 where: short stacking energy: -151.024 Base-Backbone interact. energy: -0.002 local terms energy: -155.509868 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -555.849619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.849619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.047414 (E_RNA) where: Base-Base interactions energy: -401.454 where: short stacking energy: -146.395 Base-Backbone interact. energy: -0.414 local terms energy: -154.179636 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -46.317 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: 410 Temperature: 1.250000 Total energy: -551.759290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.759290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.956325 (E_RNA) where: Base-Base interactions energy: -408.014 where: short stacking energy: -150.863 Base-Backbone interact. energy: -0.001 local terms energy: -143.941396 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -49.775 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: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -538.294433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.294433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.688504 (E_RNA) where: Base-Base interactions energy: -395.415 where: short stacking energy: -149.740 Base-Backbone interact. energy: -0.032 local terms energy: -143.242214 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -432.962058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.962058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.630359 (E_RNA) where: Base-Base interactions energy: -333.338 where: short stacking energy: -117.897 Base-Backbone interact. energy: -0.278 local terms energy: -104.014909 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -27.600 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -591.790583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.790583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.058382 (E_RNA) where: Base-Base interactions energy: -431.668 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.002 local terms energy: -162.646449 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.258 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -586.608548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.608548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.880158 (E_RNA) where: Base-Base interactions energy: -426.536 where: short stacking energy: -160.873 Base-Backbone interact. energy: -0.000 local terms energy: -160.343920 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -585.322835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.322835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.587883 (E_RNA) where: Base-Base interactions energy: -428.332 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.008 local terms energy: -157.247452 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -48.821 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: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -589.901510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.901510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.156935 (E_RNA) where: Base-Base interactions energy: -424.653 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.001 local terms energy: -165.503410 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -569.647359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.647359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.752368 (E_RNA) where: Base-Base interactions energy: -415.372 where: short stacking energy: -158.688 Base-Backbone interact. energy: -0.001 local terms energy: -154.379301 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -49.919 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: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -553.392179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.392179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.771647 (E_RNA) where: Base-Base interactions energy: -403.094 where: short stacking energy: -149.934 Base-Backbone interact. energy: -0.003 local terms energy: -150.675468 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -560.846875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.846875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.376158 (E_RNA) where: Base-Base interactions energy: -417.402 where: short stacking energy: -160.466 Base-Backbone interact. energy: -0.002 local terms energy: -144.058388 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -556.564891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.564891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.944796 (E_RNA) where: Base-Base interactions energy: -400.771 where: short stacking energy: -151.103 Base-Backbone interact. energy: -0.005 local terms energy: -156.169019 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -548.349818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.349818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.751169 (E_RNA) where: Base-Base interactions energy: -405.460 where: short stacking energy: -157.741 Base-Backbone interact. energy: -0.004 local terms energy: -143.286677 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -50.503 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: 411 Temperature: 1.350000 Total energy: -434.449490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.449490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.247867 (E_RNA) where: Base-Base interactions energy: -322.362 where: short stacking energy: -114.341 Base-Backbone interact. energy: -2.329 local terms energy: -112.557548 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -599.401516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.401516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.750198 (E_RNA) where: Base-Base interactions energy: -429.410 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.002 local terms energy: -170.338099 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -591.239575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.239575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.437879 (E_RNA) where: Base-Base interactions energy: -430.121 where: short stacking energy: -167.097 Base-Backbone interact. energy: -0.003 local terms energy: -162.772309 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -585.668557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.668557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.885528 (E_RNA) where: Base-Base interactions energy: -428.243 where: short stacking energy: -165.303 Base-Backbone interact. energy: -0.056 local terms energy: -157.586050 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -50.588 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: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -581.720526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.720526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.239010 (E_RNA) where: Base-Base interactions energy: -428.575 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.001 local terms energy: -153.662933 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -574.992307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.992307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.368594 (E_RNA) where: Base-Base interactions energy: -409.599 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.001 local terms energy: -165.769278 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -48.610 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: 412 Temperature: 1.150000 Total energy: -553.044111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.044111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.183104 (E_RNA) where: Base-Base interactions energy: -413.055 where: short stacking energy: -157.732 Base-Backbone interact. energy: -0.002 local terms energy: -140.125433 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -563.570270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.570270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.992409 (E_RNA) where: Base-Base interactions energy: -413.373 where: short stacking energy: -157.782 Base-Backbone interact. energy: -0.001 local terms energy: -150.618443 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -49.138 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: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -552.034945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.034945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.206554 (E_RNA) where: Base-Base interactions energy: -406.286 where: short stacking energy: -151.996 Base-Backbone interact. energy: -0.001 local terms energy: -145.919366 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -544.142119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.142119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.453458 (E_RNA) where: Base-Base interactions energy: -397.748 where: short stacking energy: -149.805 Base-Backbone interact. energy: -0.000 local terms energy: -146.705363 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -418.383430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.383430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.206493 (E_RNA) where: Base-Base interactions energy: -300.037 where: short stacking energy: -101.904 Base-Backbone interact. energy: -0.916 local terms energy: -122.253403 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -602.557112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.557112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.592341 (E_RNA) where: Base-Base interactions energy: -430.249 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.000 local terms energy: -172.342899 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -593.495402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.495402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.761050 (E_RNA) where: Base-Base interactions energy: -431.409 where: short stacking energy: -166.550 Base-Backbone interact. energy: -0.001 local terms energy: -162.351169 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -597.918532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.918532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.190137 (E_RNA) where: Base-Base interactions energy: -431.178 where: short stacking energy: -168.169 Base-Backbone interact. energy: -0.000 local terms energy: -167.923416 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -578.888966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.888966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.907341 (E_RNA) where: Base-Base interactions energy: -426.975 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.001 local terms energy: -151.931743 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -51.326 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: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -571.258110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.258110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.413880 (E_RNA) where: Base-Base interactions energy: -417.749 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.002 local terms energy: -153.773884 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -564.603418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.603418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.866016 (E_RNA) where: Base-Base interactions energy: -412.342 where: short stacking energy: -159.568 Base-Backbone interact. energy: -0.004 local terms energy: -152.520138 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -48.912 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: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -542.853124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.853124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.378523 (E_RNA) where: Base-Base interactions energy: -403.636 where: short stacking energy: -154.723 Base-Backbone interact. energy: -0.015 local terms energy: -139.727978 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -49.769 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: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -539.033365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.033365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.489863 (E_RNA) where: Base-Base interactions energy: -399.109 where: short stacking energy: -145.543 Base-Backbone interact. energy: -0.007 local terms energy: -140.373099 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -45.618 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: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -538.107713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.107713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.433227 (E_RNA) where: Base-Base interactions energy: -397.484 where: short stacking energy: -147.428 Base-Backbone interact. energy: -0.002 local terms energy: -140.947491 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -463.700662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.700662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.744630 (E_RNA) where: Base-Base interactions energy: -342.082 where: short stacking energy: -124.279 Base-Backbone interact. energy: -0.434 local terms energy: -123.228488 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -596.170788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.170788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.485817 (E_RNA) where: Base-Base interactions energy: -435.188 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.001 local terms energy: -161.296432 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -49.705 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: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -593.731090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.731090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.784759 (E_RNA) where: Base-Base interactions energy: -435.158 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.041 local terms energy: -158.585030 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -586.869731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.869731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.156875 (E_RNA) where: Base-Base interactions energy: -418.847 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.041 local terms energy: -168.519881 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -570.084201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.084201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.650162 (E_RNA) where: Base-Base interactions energy: -411.133 where: short stacking energy: -160.014 Base-Backbone interact. energy: 0.537 local terms energy: -160.054468 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -573.297704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.297704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.105643 (E_RNA) where: Base-Base interactions energy: -422.453 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.001 local terms energy: -151.651882 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -48.628 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: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -567.786067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.786067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.144061 (E_RNA) where: Base-Base interactions energy: -416.396 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.042 local terms energy: -151.849613 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -540.180481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.180481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.644937 (E_RNA) where: Base-Base interactions energy: -400.129 where: short stacking energy: -142.005 Base-Backbone interact. energy: -0.066 local terms energy: -140.450088 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -41.968 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: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -546.320858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.320858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.581405 (E_RNA) where: Base-Base interactions energy: -393.219 where: short stacking energy: -148.701 Base-Backbone interact. energy: -0.005 local terms energy: -153.356962 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -48.770 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: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -546.684306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.684306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.609938 (E_RNA) where: Base-Base interactions energy: -403.801 where: short stacking energy: -152.834 Base-Backbone interact. energy: -0.602 local terms energy: -144.054213 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -465.433813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.433813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.835021 (E_RNA) where: Base-Base interactions energy: -359.016 where: short stacking energy: -122.258 Base-Backbone interact. energy: 0.978 local terms energy: -111.797064 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -32.974 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -589.785732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.785732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.052351 (E_RNA) where: Base-Base interactions energy: -428.951 where: short stacking energy: -160.871 Base-Backbone interact. energy: -0.002 local terms energy: -161.902076 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -591.098660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.098660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.250586 (E_RNA) where: Base-Base interactions energy: -428.396 where: short stacking energy: -163.058 Base-Backbone interact. energy: -0.041 local terms energy: -163.108546 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -584.986396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.986396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.323220 (E_RNA) where: Base-Base interactions energy: -421.791 where: short stacking energy: -156.266 Base-Backbone interact. energy: 0.133 local terms energy: -163.665313 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -578.416653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.416653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.569381 (E_RNA) where: Base-Base interactions energy: -413.907 where: short stacking energy: -153.214 Base-Backbone interact. energy: -0.000 local terms energy: -164.661648 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -50.956 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: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -563.549726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.549726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.796823 (E_RNA) where: Base-Base interactions energy: -409.399 where: short stacking energy: -150.205 Base-Backbone interact. energy: -0.280 local terms energy: -154.118171 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -45.157 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: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -566.338605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.338605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.051432 (E_RNA) where: Base-Base interactions energy: -416.168 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.001 local terms energy: -150.882370 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -559.573506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.573506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.859901 (E_RNA) where: Base-Base interactions energy: -409.614 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.031 local terms energy: -150.214879 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -555.034055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.034055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.278897 (E_RNA) where: Base-Base interactions energy: -412.215 where: short stacking energy: -158.468 Base-Backbone interact. energy: -0.041 local terms energy: -143.095555 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -541.660021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.660021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.209022 (E_RNA) where: Base-Base interactions energy: -396.913 where: short stacking energy: -154.713 Base-Backbone interact. energy: -0.002 local terms energy: -145.294566 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -478.672478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.672478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.281305 (E_RNA) where: Base-Base interactions energy: -340.210 where: short stacking energy: -112.401 Base-Backbone interact. energy: 1.771 local terms energy: -144.841813 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -590.255883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.255883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.361620 (E_RNA) where: Base-Base interactions energy: -419.826 where: short stacking energy: -156.069 Base-Backbone interact. energy: -0.041 local terms energy: -170.494542 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -591.534964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.534964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.850621 (E_RNA) where: Base-Base interactions energy: -425.963 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.587 local terms energy: -165.496706 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -583.652544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.652544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.935679 (E_RNA) where: Base-Base interactions energy: -429.657 where: short stacking energy: -162.425 Base-Backbone interact. energy: -0.001 local terms energy: -154.277671 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -580.649516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.649516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.938947 (E_RNA) where: Base-Base interactions energy: -424.388 where: short stacking energy: -162.186 Base-Backbone interact. energy: -0.002 local terms energy: -156.548516 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -52.047 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: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -575.781608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.781608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.067533 (E_RNA) where: Base-Base interactions energy: -414.204 where: short stacking energy: -148.643 Base-Backbone interact. energy: -0.002 local terms energy: -161.861537 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -49.828 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: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -555.477407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.477407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.288654 (E_RNA) where: Base-Base interactions energy: -412.412 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.002 local terms energy: -143.874534 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -557.833542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.833542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.677305 (E_RNA) where: Base-Base interactions energy: -399.395 where: short stacking energy: -151.747 Base-Backbone interact. energy: 0.148 local terms energy: -159.429959 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -541.474675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.474675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.526263 (E_RNA) where: Base-Base interactions energy: -407.980 where: short stacking energy: -149.700 Base-Backbone interact. energy: -0.004 local terms energy: -133.542264 where: bonds (distance) C4'-P energy: -6.452 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -48.545 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: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -536.978159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.978159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.515431 (E_RNA) where: Base-Base interactions energy: -399.655 where: short stacking energy: -152.105 Base-Backbone interact. energy: -0.011 local terms energy: -137.849485 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -47.137 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: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -482.238507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.238507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.628644 (E_RNA) where: Base-Base interactions energy: -364.481 where: short stacking energy: -132.895 Base-Backbone interact. energy: -0.655 local terms energy: -119.492528 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -607.131013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.131013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.295613 (E_RNA) where: Base-Base interactions energy: -440.933 where: short stacking energy: -169.137 Base-Backbone interact. energy: -0.002 local terms energy: -167.810468 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -52.747 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -595.440608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.440608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.480395 (E_RNA) where: Base-Base interactions energy: -424.770 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.042 local terms energy: -170.667586 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -595.762647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.762647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.946369 (E_RNA) where: Base-Base interactions energy: -435.949 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.002 local terms energy: -159.995676 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -52.525 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -569.381858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.381858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.483183 (E_RNA) where: Base-Base interactions energy: -409.088 where: short stacking energy: -150.710 Base-Backbone interact. energy: -0.001 local terms energy: -160.394026 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -51.922 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: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -569.053903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.053903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.305543 (E_RNA) where: Base-Base interactions energy: -412.952 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.006 local terms energy: -156.347574 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -49.367 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: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -565.372566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.372566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.552055 (E_RNA) where: Base-Base interactions energy: -414.371 where: short stacking energy: -160.253 Base-Backbone interact. energy: -0.017 local terms energy: -151.163646 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -537.038057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.038057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.344774 (E_RNA) where: Base-Base interactions energy: -392.624 where: short stacking energy: -140.984 Base-Backbone interact. energy: -0.010 local terms energy: -144.710992 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -534.969348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.969348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.211992 (E_RNA) where: Base-Base interactions energy: -396.969 where: short stacking energy: -148.725 Base-Backbone interact. energy: -0.230 local terms energy: -138.013133 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -45.641 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: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -531.191397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.191397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.747306 (E_RNA) where: Base-Base interactions energy: -390.909 where: short stacking energy: -145.591 Base-Backbone interact. energy: -0.003 local terms energy: -140.835072 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -47.029 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: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -456.781570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.781570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.397256 (E_RNA) where: Base-Base interactions energy: -333.577 where: short stacking energy: -112.465 Base-Backbone interact. energy: 0.425 local terms energy: -127.245271 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -589.368916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.368916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.497502 (E_RNA) where: Base-Base interactions energy: -429.471 where: short stacking energy: -162.628 Base-Backbone interact. energy: -0.588 local terms energy: -159.439291 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -596.922794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.922794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.957161 (E_RNA) where: Base-Base interactions energy: -434.551 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.001 local terms energy: -162.456088 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -579.964770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.964770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.385474 (E_RNA) where: Base-Base interactions energy: -420.100 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.004 local terms energy: -160.281312 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -585.416497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.416497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.642034 (E_RNA) where: Base-Base interactions energy: -418.961 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.001 local terms energy: -166.679744 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -49.146 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: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -570.513004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.513004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.794740 (E_RNA) where: Base-Base interactions energy: -415.764 where: short stacking energy: -155.962 Base-Backbone interact. energy: -0.002 local terms energy: -155.085361 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -562.002032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.002032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.408199 (E_RNA) where: Base-Base interactions energy: -419.227 where: short stacking energy: -158.643 Base-Backbone interact. energy: -0.000 local terms energy: -143.180983 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -46.538 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: 418 Temperature: 1.200000 Total energy: -544.053574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.053574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.393171 (E_RNA) where: Base-Base interactions energy: -397.638 where: short stacking energy: -144.759 Base-Backbone interact. energy: -0.351 local terms energy: -146.404162 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -45.079 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: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -556.447090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.447090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.547989 (E_RNA) where: Base-Base interactions energy: -408.436 where: short stacking energy: -160.488 Base-Backbone interact. energy: -0.002 local terms energy: -149.110611 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -524.792407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.792407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.316134 (E_RNA) where: Base-Base interactions energy: -398.097 where: short stacking energy: -143.204 Base-Backbone interact. energy: -0.285 local terms energy: -126.955379 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -42.963 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -466.572178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.572178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.201817 (E_RNA) where: Base-Base interactions energy: -353.841 where: short stacking energy: -123.846 Base-Backbone interact. energy: 0.360 local terms energy: -114.720752 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -593.873153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.873153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.102397 (E_RNA) where: Base-Base interactions energy: -430.503 where: short stacking energy: -164.012 Base-Backbone interact. energy: -0.003 local terms energy: -163.596213 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -587.591300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.591300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.247615 (E_RNA) where: Base-Base interactions energy: -427.006 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.057 local terms energy: -161.185131 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -49.701 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: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -586.635645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.635645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.148691 (E_RNA) where: Base-Base interactions energy: -420.787 where: short stacking energy: -159.568 Base-Backbone interact. energy: -0.003 local terms energy: -166.575400 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -580.635484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.635484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.008208 (E_RNA) where: Base-Base interactions energy: -417.811 where: short stacking energy: -156.795 Base-Backbone interact. energy: -0.004 local terms energy: -163.193748 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -48.738 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: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -578.508192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.508192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.981956 (E_RNA) where: Base-Base interactions energy: -418.574 where: short stacking energy: -160.491 Base-Backbone interact. energy: 0.594 local terms energy: -161.834469 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -562.570866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.570866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.849199 (E_RNA) where: Base-Base interactions energy: -410.366 where: short stacking energy: -158.301 Base-Backbone interact. energy: -0.173 local terms energy: -152.310009 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -571.210670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.210670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.451175 (E_RNA) where: Base-Base interactions energy: -410.057 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.001 local terms energy: -161.393650 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -556.459258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.459258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.565492 (E_RNA) where: Base-Base interactions energy: -404.386 where: short stacking energy: -150.065 Base-Backbone interact. energy: -0.014 local terms energy: -152.442562 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -523.689736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.689736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.999326 (E_RNA) where: Base-Base interactions energy: -392.921 where: short stacking energy: -148.167 Base-Backbone interact. energy: -0.002 local terms energy: -131.076142 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -9.963 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -48.550 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: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -480.366636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.366636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.192879 (E_RNA) where: Base-Base interactions energy: -359.792 where: short stacking energy: -132.112 Base-Backbone interact. energy: -0.316 local terms energy: -122.085294 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -599.130115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.130115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.205409 (E_RNA) where: Base-Base interactions energy: -433.330 where: short stacking energy: -164.635 Base-Backbone interact. energy: 0.083 local terms energy: -165.957937 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -582.489697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.489697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.625967 (E_RNA) where: Base-Base interactions energy: -425.662 where: short stacking energy: -161.922 Base-Backbone interact. energy: -0.003 local terms energy: -156.961082 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -588.363174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.363174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.503608 (E_RNA) where: Base-Base interactions energy: -424.625 where: short stacking energy: -166.058 Base-Backbone interact. energy: -0.002 local terms energy: -164.144669 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -593.195813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.195813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.388605 (E_RNA) where: Base-Base interactions energy: -429.631 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.001 local terms energy: -163.755998 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -49.595 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: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -565.659831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.659831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.965354 (E_RNA) where: Base-Base interactions energy: -408.829 where: short stacking energy: -152.718 Base-Backbone interact. energy: -0.002 local terms energy: -157.133578 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -549.360235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.360235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.604968 (E_RNA) where: Base-Base interactions energy: -412.181 where: short stacking energy: -151.997 Base-Backbone interact. energy: -0.001 local terms energy: -139.041705 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.619 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -551.903058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.903058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.412919 (E_RNA) where: Base-Base interactions energy: -403.447 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.045 local terms energy: -150.246468 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -535.986669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.986669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.252784 (E_RNA) where: Base-Base interactions energy: -398.310 where: short stacking energy: -147.891 Base-Backbone interact. energy: -0.042 local terms energy: -137.900386 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -536.579688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.579688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.927747 (E_RNA) where: Base-Base interactions energy: -395.319 where: short stacking energy: -152.950 Base-Backbone interact. energy: -0.005 local terms energy: -141.752704 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -479.161292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.161292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.416947 (E_RNA) where: Base-Base interactions energy: -356.467 where: short stacking energy: -131.066 Base-Backbone interact. energy: -1.096 local terms energy: -122.853732 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -36.464 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: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -599.970529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.970529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.284653 (E_RNA) where: Base-Base interactions energy: -436.097 where: short stacking energy: -168.592 Base-Backbone interact. energy: -0.000 local terms energy: -164.187404 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -595.670858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.670858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.827187 (E_RNA) where: Base-Base interactions energy: -434.587 where: short stacking energy: -169.654 Base-Backbone interact. energy: -0.000 local terms energy: -161.239550 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -578.003480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.003480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.235699 (E_RNA) where: Base-Base interactions energy: -423.746 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.002 local terms energy: -154.488294 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -575.831932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.831932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.343390 (E_RNA) where: Base-Base interactions energy: -416.091 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.002 local terms energy: -160.342605 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -580.205369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.205369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.476324 (E_RNA) where: Base-Base interactions energy: -416.932 where: short stacking energy: -157.358 Base-Backbone interact. energy: -0.004 local terms energy: -163.539559 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -560.907166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.907166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.167005 (E_RNA) where: Base-Base interactions energy: -424.069 where: short stacking energy: -163.828 Base-Backbone interact. energy: -0.008 local terms energy: -137.090306 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -46.478 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: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -556.871958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.871958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.279859 (E_RNA) where: Base-Base interactions energy: -408.951 where: short stacking energy: -154.673 Base-Backbone interact. energy: -0.088 local terms energy: -149.480115 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -535.204981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.204981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.512469 (E_RNA) where: Base-Base interactions energy: -401.843 where: short stacking energy: -151.505 Base-Backbone interact. energy: -0.281 local terms energy: -133.388926 where: bonds (distance) C4'-P energy: -12.042 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -556.763588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.763588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.002400 (E_RNA) where: Base-Base interactions energy: -408.834 where: short stacking energy: -156.719 Base-Backbone interact. energy: 0.397 local terms energy: -148.565259 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -49.616 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: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -488.607563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.607563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.346003 (E_RNA) where: Base-Base interactions energy: -357.951 where: short stacking energy: -131.865 Base-Backbone interact. energy: -0.325 local terms energy: -132.069901 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 1.738 (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: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -595.556773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.556773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.848931 (E_RNA) where: Base-Base interactions energy: -436.448 where: short stacking energy: -169.022 Base-Backbone interact. energy: -0.000 local terms energy: -159.761030 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -591.496716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.496716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.593086 (E_RNA) where: Base-Base interactions energy: -432.276 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.004 local terms energy: -159.313317 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -580.451303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.451303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.532692 (E_RNA) where: Base-Base interactions energy: -419.059 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.027 local terms energy: -161.446998 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -593.501016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.501016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.733514 (E_RNA) where: Base-Base interactions energy: -425.556 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.003 local terms energy: -168.174433 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -51.400 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: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -562.181029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.181029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.520876 (E_RNA) where: Base-Base interactions energy: -416.600 where: short stacking energy: -157.940 Base-Backbone interact. energy: -0.002 local terms energy: -146.925030 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -549.700949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.700949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.261735 (E_RNA) where: Base-Base interactions energy: -401.810 where: short stacking energy: -155.650 Base-Backbone interact. energy: -0.000 local terms energy: -148.451614 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -552.060246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.060246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.229882 (E_RNA) where: Base-Base interactions energy: -409.008 where: short stacking energy: -150.545 Base-Backbone interact. energy: -0.000 local terms energy: -143.221587 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -532.419127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.419127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.888286 (E_RNA) where: Base-Base interactions energy: -397.194 where: short stacking energy: -148.540 Base-Backbone interact. energy: -0.017 local terms energy: -135.676976 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -552.486186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.486186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.812976 (E_RNA) where: Base-Base interactions energy: -407.868 where: short stacking energy: -158.805 Base-Backbone interact. energy: 0.084 local terms energy: -145.029113 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -50.424 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: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -465.048002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.048002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.690815 (E_RNA) where: Base-Base interactions energy: -336.401 where: short stacking energy: -121.672 Base-Backbone interact. energy: -0.513 local terms energy: -129.776922 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -601.839255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.839255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.923583 (E_RNA) where: Base-Base interactions energy: -441.148 where: short stacking energy: -168.057 Base-Backbone interact. energy: 0.586 local terms energy: -161.591687 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -52.807 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -577.529840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.529840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.821036 (E_RNA) where: Base-Base interactions energy: -432.045 where: short stacking energy: -162.038 Base-Backbone interact. energy: -0.291 local terms energy: -145.485454 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -590.694758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.694758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.781218 (E_RNA) where: Base-Base interactions energy: -421.723 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.000 local terms energy: -169.057468 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -578.402305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.402305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.623723 (E_RNA) where: Base-Base interactions energy: -421.963 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.124 local terms energy: -156.536668 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -564.953339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.953339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.385981 (E_RNA) where: Base-Base interactions energy: -406.886 where: short stacking energy: -151.651 Base-Backbone interact. energy: -0.000 local terms energy: -158.499616 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -557.972222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.972222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.078305 (E_RNA) where: Base-Base interactions energy: -413.854 where: short stacking energy: -153.819 Base-Backbone interact. energy: -0.003 local terms energy: -144.221467 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -561.181823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.181823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.482417 (E_RNA) where: Base-Base interactions energy: -417.111 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.022 local terms energy: -144.349488 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -552.201817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.201817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.375629 (E_RNA) where: Base-Base interactions energy: -400.482 where: short stacking energy: -155.380 Base-Backbone interact. energy: -0.123 local terms energy: -151.770880 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -523.115798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.115798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.576129 (E_RNA) where: Base-Base interactions energy: -390.705 where: short stacking energy: -143.770 Base-Backbone interact. energy: 0.538 local terms energy: -133.408877 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -47.534 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: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -463.167686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.167686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.648739 (E_RNA) where: Base-Base interactions energy: -358.423 where: short stacking energy: -128.656 Base-Backbone interact. energy: -0.025 local terms energy: -107.200528 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -600.145402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.145402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.497899 (E_RNA) where: Base-Base interactions energy: -431.893 where: short stacking energy: -171.823 Base-Backbone interact. energy: -0.000 local terms energy: -168.604988 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -49.199 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: 424 Temperature: 0.950000 Total energy: -587.336276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.336276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.590731 (E_RNA) where: Base-Base interactions energy: -422.994 where: short stacking energy: -161.981 Base-Backbone interact. energy: -0.001 local terms energy: -164.595137 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -49.607 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: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -586.246900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.246900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.342465 (E_RNA) where: Base-Base interactions energy: -430.891 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.001 local terms energy: -155.450459 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -50.102 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: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -582.780384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.780384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.300128 (E_RNA) where: Base-Base interactions energy: -427.794 where: short stacking energy: -166.262 Base-Backbone interact. energy: -0.002 local terms energy: -155.503577 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -574.566668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.566668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.832715 (E_RNA) where: Base-Base interactions energy: -414.215 where: short stacking energy: -159.659 Base-Backbone interact. energy: -0.000 local terms energy: -163.345286 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.727 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -552.936825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.936825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.507115 (E_RNA) where: Base-Base interactions energy: -404.852 where: short stacking energy: -153.863 Base-Backbone interact. energy: -0.003 local terms energy: -148.651856 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -48.066 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: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -560.003324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.003324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.547466 (E_RNA) where: Base-Base interactions energy: -408.516 where: short stacking energy: -154.500 Base-Backbone interact. energy: -0.002 local terms energy: -152.029586 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -47.538 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: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -550.131038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.131038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.526787 (E_RNA) where: Base-Base interactions energy: -405.907 where: short stacking energy: -154.868 Base-Backbone interact. energy: -0.002 local terms energy: -144.618232 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -533.739252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.739252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.327550 (E_RNA) where: Base-Base interactions energy: -390.153 where: short stacking energy: -146.524 Base-Backbone interact. energy: -0.861 local terms energy: -143.739774 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -488.991616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.991616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.291210 (E_RNA) where: Base-Base interactions energy: -367.942 where: short stacking energy: -139.885 Base-Backbone interact. energy: -0.570 local terms energy: -124.779236 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -13.115 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 4.300 (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: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -601.287103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.287103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.561080 (E_RNA) where: Base-Base interactions energy: -429.800 where: short stacking energy: -165.460 Base-Backbone interact. energy: -0.001 local terms energy: -172.033994 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -591.334611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.334611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.401080 (E_RNA) where: Base-Base interactions energy: -429.552 where: short stacking energy: -162.982 Base-Backbone interact. energy: -0.339 local terms energy: -161.510106 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -51.201 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: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -582.775476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.775476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.900639 (E_RNA) where: Base-Base interactions energy: -428.319 where: short stacking energy: -165.633 Base-Backbone interact. energy: -0.001 local terms energy: -154.580301 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -48.972 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: 425 Temperature: 1.050000 Total energy: -581.951885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.951885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.039525 (E_RNA) where: Base-Base interactions energy: -425.430 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.279 local terms energy: -157.025508 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.088 (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: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -572.522827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.522827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.665132 (E_RNA) where: Base-Base interactions energy: -417.403 where: short stacking energy: -154.306 Base-Backbone interact. energy: -0.059 local terms energy: -155.203013 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -555.762383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.762383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.838481 (E_RNA) where: Base-Base interactions energy: -410.864 where: short stacking energy: -156.994 Base-Backbone interact. energy: -0.006 local terms energy: -144.968455 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -47.390 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: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -551.553480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.553480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.986730 (E_RNA) where: Base-Base interactions energy: -404.478 where: short stacking energy: -151.409 Base-Backbone interact. energy: -0.004 local terms energy: -147.504478 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -546.360605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.360605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.684729 (E_RNA) where: Base-Base interactions energy: -402.929 where: short stacking energy: -151.433 Base-Backbone interact. energy: -0.001 local terms energy: -144.920524 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -542.688088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.688088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.380024 (E_RNA) where: Base-Base interactions energy: -403.431 where: short stacking energy: -150.271 Base-Backbone interact. energy: -0.005 local terms energy: -139.943693 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -47.986 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: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -477.389246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.389246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.528145 (E_RNA) where: Base-Base interactions energy: -361.483 where: short stacking energy: -131.733 Base-Backbone interact. energy: 0.523 local terms energy: -120.568502 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -595.636133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.636133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.743574 (E_RNA) where: Base-Base interactions energy: -432.082 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.004 local terms energy: -163.657726 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -590.288287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.288287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.847063 (E_RNA) where: Base-Base interactions energy: -425.696 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.001 local terms energy: -165.150374 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -50.335 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: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -573.729502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.729502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.094972 (E_RNA) where: Base-Base interactions energy: -422.727 where: short stacking energy: -159.944 Base-Backbone interact. energy: -0.002 local terms energy: -151.366492 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -572.322949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.322949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.602354 (E_RNA) where: Base-Base interactions energy: -408.846 where: short stacking energy: -151.047 Base-Backbone interact. energy: -0.004 local terms energy: -163.752204 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -48.658 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: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -562.906237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.906237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.062069 (E_RNA) where: Base-Base interactions energy: -413.494 where: short stacking energy: -157.228 Base-Backbone interact. energy: -0.003 local terms energy: -149.564919 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -48.566 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: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -565.584096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.584096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.747175 (E_RNA) where: Base-Base interactions energy: -417.385 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.132 local terms energy: -148.230157 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -538.271662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.271662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.682378 (E_RNA) where: Base-Base interactions energy: -398.069 where: short stacking energy: -148.084 Base-Backbone interact. energy: -0.002 local terms energy: -140.611521 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -530.057017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.057017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.233970 (E_RNA) where: Base-Base interactions energy: -396.137 where: short stacking energy: -154.306 Base-Backbone interact. energy: -0.373 local terms energy: -134.724571 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -532.024525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.024525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.196337 (E_RNA) where: Base-Base interactions energy: -399.019 where: short stacking energy: -152.887 Base-Backbone interact. energy: -0.002 local terms energy: -133.174973 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -49.350 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: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -486.304053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.304053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.470226 (E_RNA) where: Base-Base interactions energy: -358.235 where: short stacking energy: -135.452 Base-Backbone interact. energy: -0.403 local terms energy: -131.832056 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -591.634560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.634560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.250567 (E_RNA) where: Base-Base interactions energy: -426.582 where: short stacking energy: -168.995 Base-Backbone interact. energy: -0.018 local terms energy: -165.650868 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -50.386 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: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -584.333844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.333844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.999865 (E_RNA) where: Base-Base interactions energy: -417.968 where: short stacking energy: -157.674 Base-Backbone interact. energy: -0.003 local terms energy: -167.029443 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -51.183 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: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -578.947767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.947767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.219000 (E_RNA) where: Base-Base interactions energy: -423.779 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.046 local terms energy: -156.129379 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -574.242965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.242965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.602112 (E_RNA) where: Base-Base interactions energy: -417.618 where: short stacking energy: -168.331 Base-Backbone interact. energy: -0.000 local terms energy: -156.983861 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -50.091 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: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -567.188537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.188537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.350897 (E_RNA) where: Base-Base interactions energy: -413.364 where: short stacking energy: -158.196 Base-Backbone interact. energy: 0.043 local terms energy: -154.030556 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -48.375 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: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -558.219743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.219743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.768228 (E_RNA) where: Base-Base interactions energy: -407.381 where: short stacking energy: -159.121 Base-Backbone interact. energy: -0.001 local terms energy: -151.386893 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -548.654616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.654616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.126828 (E_RNA) where: Base-Base interactions energy: -414.501 where: short stacking energy: -156.865 Base-Backbone interact. energy: 0.103 local terms energy: -134.728655 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -50.711 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: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -545.594288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.594288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.111722 (E_RNA) where: Base-Base interactions energy: -400.650 where: short stacking energy: -150.605 Base-Backbone interact. energy: -0.001 local terms energy: -145.461038 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -528.791786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.791786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.969304 (E_RNA) where: Base-Base interactions energy: -382.010 where: short stacking energy: -146.003 Base-Backbone interact. energy: -0.086 local terms energy: -147.872600 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -474.332875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.332875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.228948 (E_RNA) where: Base-Base interactions energy: -349.027 where: short stacking energy: -124.729 Base-Backbone interact. energy: 0.385 local terms energy: -128.586957 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -593.572783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.572783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.880049 (E_RNA) where: Base-Base interactions energy: -432.592 where: short stacking energy: -166.187 Base-Backbone interact. energy: 0.679 local terms energy: -162.470640 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -598.083875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.083875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.146244 (E_RNA) where: Base-Base interactions energy: -436.495 where: short stacking energy: -168.500 Base-Backbone interact. energy: 0.398 local terms energy: -162.049038 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -578.169735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.169735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.320504 (E_RNA) where: Base-Base interactions energy: -418.362 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.000 local terms energy: -159.958484 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -47.246 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: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -575.194044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.194044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.567646 (E_RNA) where: Base-Base interactions energy: -418.679 where: short stacking energy: -156.501 Base-Backbone interact. energy: 0.296 local terms energy: -158.141240 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -566.152824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.152824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.365261 (E_RNA) where: Base-Base interactions energy: -416.235 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.004 local terms energy: -150.126256 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -557.736652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.736652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.268590 (E_RNA) where: Base-Base interactions energy: -410.658 where: short stacking energy: -158.247 Base-Backbone interact. energy: -0.015 local terms energy: -147.595488 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -48.514 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: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -554.199130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.199130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.696374 (E_RNA) where: Base-Base interactions energy: -399.122 where: short stacking energy: -154.500 Base-Backbone interact. energy: -0.055 local terms energy: -155.519188 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -551.445439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.445439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.931572 (E_RNA) where: Base-Base interactions energy: -404.087 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.004 local terms energy: -149.248107 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -537.941604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.941604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.421228 (E_RNA) where: Base-Base interactions energy: -395.187 where: short stacking energy: -150.083 Base-Backbone interact. energy: 0.327 local terms energy: -143.560691 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -47.916 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: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -475.639811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.639811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.392620 (E_RNA) where: Base-Base interactions energy: -346.965 where: short stacking energy: -126.472 Base-Backbone interact. energy: -1.396 local terms energy: -131.031959 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 3.753 (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: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -599.524666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.524666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.591838 (E_RNA) where: Base-Base interactions energy: -433.511 where: short stacking energy: -165.735 Base-Backbone interact. energy: -0.014 local terms energy: -166.067123 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -50.138 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: 429 Temperature: 0.950000 Total energy: -589.378676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.378676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.607530 (E_RNA) where: Base-Base interactions energy: -435.295 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.001 local terms energy: -154.312076 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -579.631535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.631535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.751657 (E_RNA) where: Base-Base interactions energy: -423.763 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.000 local terms energy: -155.988754 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -570.964955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.964955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.145317 (E_RNA) where: Base-Base interactions energy: -421.165 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.016 local terms energy: -149.963994 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -571.077396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.077396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.243619 (E_RNA) where: Base-Base interactions energy: -419.771 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.003 local terms energy: -151.589962 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -561.745420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.745420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.315937 (E_RNA) where: Base-Base interactions energy: -409.122 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.010 local terms energy: -153.184049 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -545.746856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.746856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.949731 (E_RNA) where: Base-Base interactions energy: -402.563 where: short stacking energy: -151.703 Base-Backbone interact. energy: -0.008 local terms energy: -143.378926 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -47.955 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: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -538.549494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.549494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.859286 (E_RNA) where: Base-Base interactions energy: -393.693 where: short stacking energy: -149.576 Base-Backbone interact. energy: -0.007 local terms energy: -145.159168 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -50.845 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: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -537.372599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.372599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.996367 (E_RNA) where: Base-Base interactions energy: -396.012 where: short stacking energy: -154.675 Base-Backbone interact. energy: -0.049 local terms energy: -141.935017 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -447.631146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.631146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.957225 (E_RNA) where: Base-Base interactions energy: -326.328 where: short stacking energy: -116.363 Base-Backbone interact. energy: 1.863 local terms energy: -128.492195 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 5.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -602.194809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.194809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.376499 (E_RNA) where: Base-Base interactions energy: -436.723 where: short stacking energy: -165.036 Base-Backbone interact. energy: -0.124 local terms energy: -165.529904 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -51.192 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: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -585.845354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.845354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.951143 (E_RNA) where: Base-Base interactions energy: -425.792 where: short stacking energy: -162.130 Base-Backbone interact. energy: -0.002 local terms energy: -160.157410 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -571.415903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.415903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.614655 (E_RNA) where: Base-Base interactions energy: -418.693 where: short stacking energy: -158.844 Base-Backbone interact. energy: -0.009 local terms energy: -152.913233 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -46.679 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: 430 Temperature: 1.050000 Total energy: -575.766537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.766537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.956519 (E_RNA) where: Base-Base interactions energy: -418.716 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.291 local terms energy: -156.949548 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -49.958 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: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -569.566357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.566357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.172990 (E_RNA) where: Base-Base interactions energy: -412.755 where: short stacking energy: -158.538 Base-Backbone interact. energy: -0.003 local terms energy: -157.414389 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -49.286 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: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -568.076284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.076284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.444067 (E_RNA) where: Base-Base interactions energy: -410.638 where: short stacking energy: -154.071 Base-Backbone interact. energy: -0.026 local terms energy: -157.780118 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -52.687 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: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -548.409452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.409452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.031704 (E_RNA) where: Base-Base interactions energy: -410.877 where: short stacking energy: -153.689 Base-Backbone interact. energy: -0.126 local terms energy: -138.028690 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -545.636272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.636272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.987689 (E_RNA) where: Base-Base interactions energy: -402.229 where: short stacking energy: -153.698 Base-Backbone interact. energy: -0.010 local terms energy: -145.592326 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.844 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -549.875043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.875043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.471577 (E_RNA) where: Base-Base interactions energy: -403.920 where: short stacking energy: -150.654 Base-Backbone interact. energy: -0.006 local terms energy: -146.545401 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -47.983 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: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -457.052617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.052617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.136803 (E_RNA) where: Base-Base interactions energy: -333.083 where: short stacking energy: -124.874 Base-Backbone interact. energy: -1.033 local terms energy: -126.021117 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 3.084 (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: 431 Temperature: 0.900000 Total energy: -594.658979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.658979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.837843 (E_RNA) where: Base-Base interactions energy: -430.070 where: short stacking energy: -167.360 Base-Backbone interact. energy: -0.001 local terms energy: -164.767387 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -51.040 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: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -582.971798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.971798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.299767 (E_RNA) where: Base-Base interactions energy: -424.106 where: short stacking energy: -156.505 Base-Backbone interact. energy: -0.001 local terms energy: -159.192811 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -49.444 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: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -575.731018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.731018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.056652 (E_RNA) where: Base-Base interactions energy: -419.457 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.144 local terms energy: -156.455821 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -578.958674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.958674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.999077 (E_RNA) where: Base-Base interactions energy: -416.436 where: short stacking energy: -156.344 Base-Backbone interact. energy: -0.000 local terms energy: -162.562278 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -579.801602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.801602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.458159 (E_RNA) where: Base-Base interactions energy: -419.069 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.009 local terms energy: -161.379697 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -550.524943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.524943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.609341 (E_RNA) where: Base-Base interactions energy: -415.170 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.006 local terms energy: -135.432906 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -47.992 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: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -560.361527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.361527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.881315 (E_RNA) where: Base-Base interactions energy: -420.251 where: short stacking energy: -159.616 Base-Backbone interact. energy: 1.331 local terms energy: -143.353598 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -537.123647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.123647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.928697 (E_RNA) where: Base-Base interactions energy: -398.373 where: short stacking energy: -148.629 Base-Backbone interact. energy: -0.035 local terms energy: -139.869977 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -516.265656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.265656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.642042 (E_RNA) where: Base-Base interactions energy: -401.007 where: short stacking energy: -148.315 Base-Backbone interact. energy: -0.002 local terms energy: -116.106394 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -459.290711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.290711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.435402 (E_RNA) where: Base-Base interactions energy: -342.932 where: short stacking energy: -130.260 Base-Backbone interact. energy: -0.267 local terms energy: -118.236423 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 2.145 (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: 432 Temperature: 0.900000 Total energy: -592.346460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.346460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.428409 (E_RNA) where: Base-Base interactions energy: -433.682 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.001 local terms energy: -158.745128 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -590.469208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.469208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.804054 (E_RNA) where: Base-Base interactions energy: -426.388 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.001 local terms energy: -164.414787 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -50.405 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: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -586.656429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.656429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.757090 (E_RNA) where: Base-Base interactions energy: -421.813 where: short stacking energy: -160.841 Base-Backbone interact. energy: 0.049 local terms energy: -164.993611 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -568.767392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.767392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.055777 (E_RNA) where: Base-Base interactions energy: -414.893 where: short stacking energy: -151.490 Base-Backbone interact. energy: -0.034 local terms energy: -154.129265 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -49.034 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: 432 Temperature: 1.100000 Total energy: -567.353740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.353740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.635846 (E_RNA) where: Base-Base interactions energy: -414.015 where: short stacking energy: -155.447 Base-Backbone interact. energy: -0.039 local terms energy: -153.581054 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -553.880216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.880216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.285127 (E_RNA) where: Base-Base interactions energy: -411.317 where: short stacking energy: -149.905 Base-Backbone interact. energy: -0.003 local terms energy: -142.965162 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -47.171 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: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -545.164165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.164165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.549711 (E_RNA) where: Base-Base interactions energy: -401.084 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.165 local terms energy: -144.905743 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -542.620091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.620091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.170327 (E_RNA) where: Base-Base interactions energy: -396.543 where: short stacking energy: -147.680 Base-Backbone interact. energy: -0.004 local terms energy: -146.623209 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -541.845579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.845579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.051325 (E_RNA) where: Base-Base interactions energy: -403.929 where: short stacking energy: -149.345 Base-Backbone interact. energy: -0.397 local terms energy: -138.675502 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -44.117 Dist. restrs. and SS energy: 0.206 (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: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -460.748339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.748339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.415145 (E_RNA) where: Base-Base interactions energy: -337.921 where: short stacking energy: -119.512 Base-Backbone interact. energy: -0.556 local terms energy: -126.938439 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -32.010 Dist. restrs. and SS energy: 4.667 (S_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: 433 Temperature: 0.900000 Total energy: -591.202619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.202619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.456952 (E_RNA) where: Base-Base interactions energy: -426.586 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.006 local terms energy: -164.864658 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -50.105 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: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -581.502332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.502332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.802376 (E_RNA) where: Base-Base interactions energy: -421.927 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.055 local terms energy: -159.820241 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -583.206542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.206542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.871521 (E_RNA) where: Base-Base interactions energy: -423.532 where: short stacking energy: -165.793 Base-Backbone interact. energy: -0.001 local terms energy: -160.338625 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -564.428710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.428710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.792779 (E_RNA) where: Base-Base interactions energy: -412.534 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.005 local terms energy: -152.254090 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -577.747691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.747691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.986244 (E_RNA) where: Base-Base interactions energy: -432.952 where: short stacking energy: -167.380 Base-Backbone interact. energy: -0.015 local terms energy: -145.018550 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -49.681 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: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -560.409870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.409870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.077187 (E_RNA) where: Base-Base interactions energy: -411.645 where: short stacking energy: -158.635 Base-Backbone interact. energy: -0.002 local terms energy: -149.430711 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -49.891 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: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -560.242136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.242136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.422085 (E_RNA) where: Base-Base interactions energy: -407.931 where: short stacking energy: -150.601 Base-Backbone interact. energy: -0.004 local terms energy: -152.487476 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -534.647287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.647287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.039838 (E_RNA) where: Base-Base interactions energy: -391.601 where: short stacking energy: -154.024 Base-Backbone interact. energy: -0.001 local terms energy: -143.437394 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -540.736201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.736201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.877701 (E_RNA) where: Base-Base interactions energy: -400.652 where: short stacking energy: -141.829 Base-Backbone interact. energy: 1.564 local terms energy: -141.790249 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -47.274 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: 433 Temperature: 1.350000 Total energy: -464.192219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.192219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.653091 (E_RNA) where: Base-Base interactions energy: -352.603 where: short stacking energy: -122.505 Base-Backbone interact. energy: 0.665 local terms energy: -116.715221 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -587.544443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.544443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.935292 (E_RNA) where: Base-Base interactions energy: -427.970 where: short stacking energy: -166.136 Base-Backbone interact. energy: 0.997 local terms energy: -160.962092 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -586.079298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.079298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.368935 (E_RNA) where: Base-Base interactions energy: -429.279 where: short stacking energy: -162.232 Base-Backbone interact. energy: -0.002 local terms energy: -157.088340 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -576.846888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.846888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.064672 (E_RNA) where: Base-Base interactions energy: -423.158 where: short stacking energy: -162.097 Base-Backbone interact. energy: -0.002 local terms energy: -153.905317 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -50.515 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: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -584.640945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.640945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.966360 (E_RNA) where: Base-Base interactions energy: -424.036 where: short stacking energy: -164.651 Base-Backbone interact. energy: -0.003 local terms energy: -160.927335 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -562.683487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.683487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.075477 (E_RNA) where: Base-Base interactions energy: -414.722 where: short stacking energy: -153.221 Base-Backbone interact. energy: -0.002 local terms energy: -148.750501 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -555.990248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.990248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.254412 (E_RNA) where: Base-Base interactions energy: -414.136 where: short stacking energy: -155.578 Base-Backbone interact. energy: -0.005 local terms energy: -142.827597 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -546.220337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.220337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.548070 (E_RNA) where: Base-Base interactions energy: -405.231 where: short stacking energy: -149.234 Base-Backbone interact. energy: -0.214 local terms energy: -141.103080 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -535.062352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.062352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.664314 (E_RNA) where: Base-Base interactions energy: -395.860 where: short stacking energy: -149.213 Base-Backbone interact. energy: -0.002 local terms energy: -139.802776 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -47.899 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: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -527.522266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.522266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.862645 (E_RNA) where: Base-Base interactions energy: -391.722 where: short stacking energy: -149.521 Base-Backbone interact. energy: 0.164 local terms energy: -136.304281 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -45.699 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: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -453.552570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.552570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.391507 (E_RNA) where: Base-Base interactions energy: -337.338 where: short stacking energy: -133.408 Base-Backbone interact. energy: -0.972 local terms energy: -119.081687 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -589.560446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.560446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.909040 (E_RNA) where: Base-Base interactions energy: -420.983 where: short stacking energy: -156.113 Base-Backbone interact. energy: -0.002 local terms energy: -168.924490 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -588.979079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.979079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.022062 (E_RNA) where: Base-Base interactions energy: -432.201 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.280 local terms energy: -156.540762 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -580.188242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.188242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.379672 (E_RNA) where: Base-Base interactions energy: -414.610 where: short stacking energy: -161.608 Base-Backbone interact. energy: -0.000 local terms energy: -165.769787 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -50.229 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: 435 Temperature: 1.050000 Total energy: -568.054389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.054389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.190730 (E_RNA) where: Base-Base interactions energy: -421.523 where: short stacking energy: -159.019 Base-Backbone interact. energy: -0.001 local terms energy: -147.488142 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -569.286453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.286453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.634590 (E_RNA) where: Base-Base interactions energy: -416.611 where: short stacking energy: -156.032 Base-Backbone interact. energy: -0.001 local terms energy: -153.022675 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -556.899543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.899543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.104920 (E_RNA) where: Base-Base interactions energy: -412.730 where: short stacking energy: -157.408 Base-Backbone interact. energy: -0.002 local terms energy: -144.372460 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -48.934 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: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -551.208486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.208486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.944028 (E_RNA) where: Base-Base interactions energy: -406.455 where: short stacking energy: -153.692 Base-Backbone interact. energy: -0.002 local terms energy: -146.035470 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -538.887682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.887682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.373885 (E_RNA) where: Base-Base interactions energy: -400.653 where: short stacking energy: -153.045 Base-Backbone interact. energy: -0.105 local terms energy: -138.615184 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -527.192643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.192643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.708118 (E_RNA) where: Base-Base interactions energy: -396.105 where: short stacking energy: -146.635 Base-Backbone interact. energy: -0.003 local terms energy: -131.600955 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -44.299 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: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -456.030435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.030435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.147729 (E_RNA) where: Base-Base interactions energy: -337.429 where: short stacking energy: -130.413 Base-Backbone interact. energy: -0.573 local terms energy: -122.145441 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 4.117 (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: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -608.829490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.829490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.975330 (E_RNA) where: Base-Base interactions energy: -440.205 where: short stacking energy: -170.701 Base-Backbone interact. energy: -0.000 local terms energy: -168.770335 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -48.523 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: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -593.089106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.089106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.448466 (E_RNA) where: Base-Base interactions energy: -425.691 where: short stacking energy: -164.506 Base-Backbone interact. energy: 1.062 local terms energy: -168.819839 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -47.972 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: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -582.626808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.626808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.755894 (E_RNA) where: Base-Base interactions energy: -413.730 where: short stacking energy: -159.149 Base-Backbone interact. energy: -0.005 local terms energy: -169.021116 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -50.005 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: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -569.615113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.615113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.882058 (E_RNA) where: Base-Base interactions energy: -419.581 where: short stacking energy: -160.563 Base-Backbone interact. energy: -0.043 local terms energy: -152.179889 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.922 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -565.168125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.168125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.422908 (E_RNA) where: Base-Base interactions energy: -414.074 where: short stacking energy: -160.272 Base-Backbone interact. energy: -0.001 local terms energy: -151.348223 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -554.970832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.970832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.262500 (E_RNA) where: Base-Base interactions energy: -404.885 where: short stacking energy: -153.803 Base-Backbone interact. energy: -0.144 local terms energy: -150.233241 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -544.645069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.645069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.090492 (E_RNA) where: Base-Base interactions energy: -394.256 where: short stacking energy: -148.947 Base-Backbone interact. energy: -0.176 local terms energy: -151.517622 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -537.561833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.561833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.078354 (E_RNA) where: Base-Base interactions energy: -402.495 where: short stacking energy: -152.201 Base-Backbone interact. energy: -0.030 local terms energy: -135.554239 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -462.970499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.970499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.480697 (E_RNA) where: Base-Base interactions energy: -345.554 where: short stacking energy: -120.965 Base-Backbone interact. energy: -0.233 local terms energy: -117.694050 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -33.343 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: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -526.325549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.325549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.300096 (E_RNA) where: Base-Base interactions energy: -387.676 where: short stacking energy: -140.314 Base-Backbone interact. energy: -0.002 local terms energy: -141.523701 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.901 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -602.103144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.103144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.456098 (E_RNA) where: Base-Base interactions energy: -432.034 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.001 local terms energy: -170.420439 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -50.952 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: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -592.691907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.691907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.211160 (E_RNA) where: Base-Base interactions energy: -427.385 where: short stacking energy: -169.219 Base-Backbone interact. energy: -0.001 local terms energy: -165.825439 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -52.303 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -584.229972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.229972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.487157 (E_RNA) where: Base-Base interactions energy: -422.726 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.003 local terms energy: -161.758712 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -49.471 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: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -580.456024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.456024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.838995 (E_RNA) where: Base-Base interactions energy: -423.341 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.003 local terms energy: -157.495078 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -569.116385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.116385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.430705 (E_RNA) where: Base-Base interactions energy: -420.445 where: short stacking energy: -160.332 Base-Backbone interact. energy: -0.075 local terms energy: -148.910275 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -554.453381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.453381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.817448 (E_RNA) where: Base-Base interactions energy: -400.857 where: short stacking energy: -150.569 Base-Backbone interact. energy: -0.081 local terms energy: -153.997244 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -547.682285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.682285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.783679 (E_RNA) where: Base-Base interactions energy: -404.742 where: short stacking energy: -149.420 Base-Backbone interact. energy: -0.008 local terms energy: -143.033803 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -49.246 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: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -523.216720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.216720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.855121 (E_RNA) where: Base-Base interactions energy: -390.797 where: short stacking energy: -148.288 Base-Backbone interact. energy: -0.168 local terms energy: -132.891088 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -466.042947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.042947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.747413 (E_RNA) where: Base-Base interactions energy: -336.385 where: short stacking energy: -126.593 Base-Backbone interact. energy: 3.226 local terms energy: -133.588942 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -537.350346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.350346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.854532 (E_RNA) where: Base-Base interactions energy: -400.705 where: short stacking energy: -149.018 Base-Backbone interact. energy: -0.003 local terms energy: -137.567244 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -599.976192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.976192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.066226 (E_RNA) where: Base-Base interactions energy: -424.512 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.003 local terms energy: -175.550761 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -50.892 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: 438 Temperature: 0.950000 Total energy: -589.204951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.204951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.432250 (E_RNA) where: Base-Base interactions energy: -425.013 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.124 local terms energy: -164.295107 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -49.047 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: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -589.275006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.275006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.387882 (E_RNA) where: Base-Base interactions energy: -432.506 where: short stacking energy: -162.639 Base-Backbone interact. energy: -0.006 local terms energy: -156.875322 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -585.532621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.532621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.909828 (E_RNA) where: Base-Base interactions energy: -413.198 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.316 local terms energy: -172.395809 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -566.441963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.441963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.696435 (E_RNA) where: Base-Base interactions energy: -416.025 where: short stacking energy: -157.010 Base-Backbone interact. energy: -0.001 local terms energy: -150.670783 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -547.403476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.403476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.569467 (E_RNA) where: Base-Base interactions energy: -407.341 where: short stacking energy: -151.594 Base-Backbone interact. energy: -0.005 local terms energy: -140.223528 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -558.289972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.289972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.841215 (E_RNA) where: Base-Base interactions energy: -398.943 where: short stacking energy: -151.214 Base-Backbone interact. energy: -0.283 local terms energy: -159.615514 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -536.213411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.213411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.915931 (E_RNA) where: Base-Base interactions energy: -383.959 where: short stacking energy: -141.231 Base-Backbone interact. energy: 0.838 local terms energy: -153.795638 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -49.442 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: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -533.154779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.154779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.606924 (E_RNA) where: Base-Base interactions energy: -390.646 where: short stacking energy: -147.396 Base-Backbone interact. energy: -0.637 local terms energy: -143.767546 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -468.180466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.180466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.696861 (E_RNA) where: Base-Base interactions energy: -341.173 where: short stacking energy: -123.481 Base-Backbone interact. energy: 0.437 local terms energy: -128.961233 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -596.709135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.709135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.969135 (E_RNA) where: Base-Base interactions energy: -430.998 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.001 local terms energy: -165.970107 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -51.226 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: 439 Temperature: 0.950000 Total energy: -594.927846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.927846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.097000 (E_RNA) where: Base-Base interactions energy: -433.356 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.001 local terms energy: -161.740196 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -582.847968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.847968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.041070 (E_RNA) where: Base-Base interactions energy: -417.747 where: short stacking energy: -159.430 Base-Backbone interact. energy: -0.000 local terms energy: -165.293492 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -49.628 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: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -577.888970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.888970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.096925 (E_RNA) where: Base-Base interactions energy: -420.829 where: short stacking energy: -153.220 Base-Backbone interact. energy: -0.001 local terms energy: -157.267754 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -562.166312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.166312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.522261 (E_RNA) where: Base-Base interactions energy: -417.451 where: short stacking energy: -153.351 Base-Backbone interact. energy: -0.009 local terms energy: -145.062483 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -47.683 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: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -558.373342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.373342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.797894 (E_RNA) where: Base-Base interactions energy: -416.747 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.004 local terms energy: -142.047187 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -547.646023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.646023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.026027 (E_RNA) where: Base-Base interactions energy: -391.487 where: short stacking energy: -141.898 Base-Backbone interact. energy: 0.175 local terms energy: -156.714284 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -543.806452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.806452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.175610 (E_RNA) where: Base-Base interactions energy: -403.904 where: short stacking energy: -154.203 Base-Backbone interact. energy: -0.057 local terms energy: -140.843096 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -518.608009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.608009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.967900 (E_RNA) where: Base-Base interactions energy: -383.588 where: short stacking energy: -140.477 Base-Backbone interact. energy: -0.011 local terms energy: -135.369404 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -45.993 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: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -449.355716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.355716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.576273 (E_RNA) where: Base-Base interactions energy: -321.694 where: short stacking energy: -119.827 Base-Backbone interact. energy: -0.618 local terms energy: -130.264645 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -590.843449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.843449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.908289 (E_RNA) where: Base-Base interactions energy: -431.440 where: short stacking energy: -160.721 Base-Backbone interact. energy: -0.011 local terms energy: -159.457161 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -50.685 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: 440 Temperature: 0.950000 Total energy: -590.965072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.965072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.291955 (E_RNA) where: Base-Base interactions energy: -418.249 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.001 local terms energy: -173.042326 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -50.634 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: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -586.565299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.565299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.765784 (E_RNA) where: Base-Base interactions energy: -427.798 where: short stacking energy: -163.091 Base-Backbone interact. energy: -0.001 local terms energy: -158.966674 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -49.260 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: 440 Temperature: 1.050000 Total energy: -577.048270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.048270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.199834 (E_RNA) where: Base-Base interactions energy: -423.561 where: short stacking energy: -157.641 Base-Backbone interact. energy: -0.001 local terms energy: -153.637945 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -563.314283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.314283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.750458 (E_RNA) where: Base-Base interactions energy: -414.810 where: short stacking energy: -153.948 Base-Backbone interact. energy: -0.003 local terms energy: -148.938191 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -562.831381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.831381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.172955 (E_RNA) where: Base-Base interactions energy: -420.397 where: short stacking energy: -158.359 Base-Backbone interact. energy: -0.001 local terms energy: -142.774271 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -49.342 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: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -551.911550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.911550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.005711 (E_RNA) where: Base-Base interactions energy: -413.459 where: short stacking energy: -157.478 Base-Backbone interact. energy: -0.002 local terms energy: -139.759847 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -540.855161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.855161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.200450 (E_RNA) where: Base-Base interactions energy: -399.206 where: short stacking energy: -152.974 Base-Backbone interact. energy: -0.007 local terms energy: -141.986971 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -48.153 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: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -516.390482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.390482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.905460 (E_RNA) where: Base-Base interactions energy: -389.871 where: short stacking energy: -148.039 Base-Backbone interact. energy: -0.040 local terms energy: -126.994272 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -47.459 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: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -417.526131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.526131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.341142 (E_RNA) where: Base-Base interactions energy: -309.482 where: short stacking energy: -102.379 Base-Backbone interact. energy: 1.333 local terms energy: -112.192001 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -601.481552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.481552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.527471 (E_RNA) where: Base-Base interactions energy: -435.755 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.001 local terms energy: -165.771840 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -52.167 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: 441 Temperature: 0.950000 Total energy: -588.269571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.269571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.440275 (E_RNA) where: Base-Base interactions energy: -424.090 where: short stacking energy: -161.357 Base-Backbone interact. energy: -0.007 local terms energy: -164.343061 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -50.583 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: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -585.943964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.943964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.112401 (E_RNA) where: Base-Base interactions energy: -430.105 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.003 local terms energy: -156.679395 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -576.374514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.374514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.798366 (E_RNA) where: Base-Base interactions energy: -426.710 where: short stacking energy: -168.269 Base-Backbone interact. energy: -0.280 local terms energy: -149.808424 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -561.145722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.145722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.410399 (E_RNA) where: Base-Base interactions energy: -413.197 where: short stacking energy: -157.541 Base-Backbone interact. energy: -0.013 local terms energy: -148.200620 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -21.681 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -560.347409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.347409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.269629 (E_RNA) where: Base-Base interactions energy: -409.568 where: short stacking energy: -158.311 Base-Backbone interact. energy: -1.003 local terms energy: -150.698486 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -50.420 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: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -554.432768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.432768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.080538 (E_RNA) where: Base-Base interactions energy: -414.185 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.001 local terms energy: -140.894763 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -49.659 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: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -545.356159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.356159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.252787 (E_RNA) where: Base-Base interactions energy: -398.120 where: short stacking energy: -142.944 Base-Backbone interact. energy: -0.001 local terms energy: -148.131251 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -496.517710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.517710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.938873 (E_RNA) where: Base-Base interactions energy: -368.622 where: short stacking energy: -134.057 Base-Backbone interact. energy: -0.021 local terms energy: -131.296016 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -435.301666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.301666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.504951 (E_RNA) where: Base-Base interactions energy: -324.345 where: short stacking energy: -123.741 Base-Backbone interact. energy: 1.759 local terms energy: -116.919819 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 4.203 (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: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -595.487229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.487229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.573201 (E_RNA) where: Base-Base interactions energy: -429.653 where: short stacking energy: -162.287 Base-Backbone interact. energy: -0.000 local terms energy: -165.919847 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -48.001 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: 442 Temperature: 0.950000 Total energy: -582.756013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.756013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.161775 (E_RNA) where: Base-Base interactions energy: -427.637 where: short stacking energy: -162.917 Base-Backbone interact. energy: -0.000 local terms energy: -155.524280 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -588.558575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.558575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.648549 (E_RNA) where: Base-Base interactions energy: -436.431 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.001 local terms energy: -152.506808 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -580.344692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.344692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.598852 (E_RNA) where: Base-Base interactions energy: -418.225 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.001 local terms energy: -162.373022 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -51.812 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: 442 Temperature: 1.100000 Total energy: -566.325996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.325996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.734014 (E_RNA) where: Base-Base interactions energy: -409.837 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.000 local terms energy: -156.896402 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -49.899 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: 442 Temperature: 1.150000 Total energy: -558.833140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.833140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.226098 (E_RNA) where: Base-Base interactions energy: -405.267 where: short stacking energy: -152.611 Base-Backbone interact. energy: -0.158 local terms energy: -153.802022 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -543.412301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.412301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.562592 (E_RNA) where: Base-Base interactions energy: -401.197 where: short stacking energy: -151.106 Base-Backbone interact. energy: -0.004 local terms energy: -142.663972 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -557.092440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.092440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.535103 (E_RNA) where: Base-Base interactions energy: -412.734 where: short stacking energy: -156.081 Base-Backbone interact. energy: -0.003 local terms energy: -144.797370 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -48.121 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: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -509.570006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.570006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.154478 (E_RNA) where: Base-Base interactions energy: -375.929 where: short stacking energy: -137.810 Base-Backbone interact. energy: -0.042 local terms energy: -134.182896 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -448.511166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.511166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.579842 (E_RNA) where: Base-Base interactions energy: -335.187 where: short stacking energy: -128.139 Base-Backbone interact. energy: 0.465 local terms energy: -119.858229 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 6.069 (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: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -597.660935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.660935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.938062 (E_RNA) where: Base-Base interactions energy: -435.067 where: short stacking energy: -167.893 Base-Backbone interact. energy: -0.000 local terms energy: -162.870316 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -594.329771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.329771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.070695 (E_RNA) where: Base-Base interactions energy: -430.367 where: short stacking energy: -168.236 Base-Backbone interact. energy: -0.041 local terms energy: -164.683194 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -574.599639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.599639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.736749 (E_RNA) where: Base-Base interactions energy: -419.257 where: short stacking energy: -157.897 Base-Backbone interact. energy: -0.008 local terms energy: -155.471200 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -49.539 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: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -579.661255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.661255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.948298 (E_RNA) where: Base-Base interactions energy: -424.727 where: short stacking energy: -161.793 Base-Backbone interact. energy: -0.319 local terms energy: -154.902683 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -575.234905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.234905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.570274 (E_RNA) where: Base-Base interactions energy: -421.320 where: short stacking energy: -163.431 Base-Backbone interact. energy: -0.002 local terms energy: -154.248783 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -51.875 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: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -551.443400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.443400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.577692 (E_RNA) where: Base-Base interactions energy: -403.003 where: short stacking energy: -151.754 Base-Backbone interact. energy: -0.003 local terms energy: -148.571615 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -558.644166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.644166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.077757 (E_RNA) where: Base-Base interactions energy: -401.594 where: short stacking energy: -149.002 Base-Backbone interact. energy: -0.004 local terms energy: -157.479385 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -559.174449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.174449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.717986 (E_RNA) where: Base-Base interactions energy: -404.007 where: short stacking energy: -151.366 Base-Backbone interact. energy: -0.001 local terms energy: -155.709646 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -497.744555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.744555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.651582 (E_RNA) where: Base-Base interactions energy: -349.846 where: short stacking energy: -127.992 Base-Backbone interact. energy: -0.100 local terms energy: -150.705932 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -455.200781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.200781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.736557 (E_RNA) where: Base-Base interactions energy: -328.875 where: short stacking energy: -114.676 Base-Backbone interact. energy: 0.630 local terms energy: -130.492080 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -600.282087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.282087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.701577 (E_RNA) where: Base-Base interactions energy: -428.948 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.001 local terms energy: -172.874593 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -589.671043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.671043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.910120 (E_RNA) where: Base-Base interactions energy: -422.751 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.050 local terms energy: -167.109636 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -581.598062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.598062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.710865 (E_RNA) where: Base-Base interactions energy: -421.186 where: short stacking energy: -158.477 Base-Backbone interact. energy: -0.592 local terms energy: -160.119075 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -584.566104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.566104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.809788 (E_RNA) where: Base-Base interactions energy: -418.584 where: short stacking energy: -158.905 Base-Backbone interact. energy: -0.002 local terms energy: -166.224274 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -575.532050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.532050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.949712 (E_RNA) where: Base-Base interactions energy: -418.312 where: short stacking energy: -158.905 Base-Backbone interact. energy: -0.003 local terms energy: -157.634327 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -562.536170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.536170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.134746 (E_RNA) where: Base-Base interactions energy: -420.405 where: short stacking energy: -159.056 Base-Backbone interact. energy: -0.002 local terms energy: -143.168619 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -558.590469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.590469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.745801 (E_RNA) where: Base-Base interactions energy: -410.781 where: short stacking energy: -154.296 Base-Backbone interact. energy: -0.007 local terms energy: -147.958395 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -542.818909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.818909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.369600 (E_RNA) where: Base-Base interactions energy: -400.384 where: short stacking energy: -147.241 Base-Backbone interact. energy: 1.521 local terms energy: -144.506464 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -48.932 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: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -465.693130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.693130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.133508 (E_RNA) where: Base-Base interactions energy: -336.632 where: short stacking energy: -118.371 Base-Backbone interact. energy: 1.091 local terms energy: -132.592211 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -496.846195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.846195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.201892 (E_RNA) where: Base-Base interactions energy: -372.590 where: short stacking energy: -142.889 Base-Backbone interact. energy: -0.006 local terms energy: -126.770135 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -12.989 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -42.929 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -587.072512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.072512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.597898 (E_RNA) where: Base-Base interactions energy: -426.066 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.033 local terms energy: -161.499281 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -50.915 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: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -591.274174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.274174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.549749 (E_RNA) where: Base-Base interactions energy: -427.531 where: short stacking energy: -163.771 Base-Backbone interact. energy: -0.161 local terms energy: -163.858163 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -578.288682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.288682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.502038 (E_RNA) where: Base-Base interactions energy: -416.446 where: short stacking energy: -155.849 Base-Backbone interact. energy: -0.156 local terms energy: -161.899565 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -47.458 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: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -580.221178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.221178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.446078 (E_RNA) where: Base-Base interactions energy: -422.473 where: short stacking energy: -159.684 Base-Backbone interact. energy: -0.004 local terms energy: -157.969768 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -50.447 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: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -562.907865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.907865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.355003 (E_RNA) where: Base-Base interactions energy: -402.249 where: short stacking energy: -151.855 Base-Backbone interact. energy: -0.041 local terms energy: -161.064665 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -50.198 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: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -560.362164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.362164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.737650 (E_RNA) where: Base-Base interactions energy: -409.541 where: short stacking energy: -152.619 Base-Backbone interact. energy: -0.000 local terms energy: -151.284463 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -558.604957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.604957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.659723 (E_RNA) where: Base-Base interactions energy: -412.257 where: short stacking energy: -158.644 Base-Backbone interact. energy: -0.002 local terms energy: -146.399999 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -547.840031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.840031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.829084 (E_RNA) where: Base-Base interactions energy: -399.720 where: short stacking energy: -155.904 Base-Backbone interact. energy: -0.006 local terms energy: -149.103244 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -480.509779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.509779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.582269 (E_RNA) where: Base-Base interactions energy: -362.938 where: short stacking energy: -138.051 Base-Backbone interact. energy: -0.360 local terms energy: -121.284051 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -11.503 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 4.072 (S_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: 445 Temperature: 1.350000 Total energy: -530.759871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.759871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.937879 (E_RNA) where: Base-Base interactions energy: -398.306 where: short stacking energy: -152.258 Base-Backbone interact. energy: -0.044 local terms energy: -133.061033 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.178 (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: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -598.486536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.486536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.634869 (E_RNA) where: Base-Base interactions energy: -439.890 where: short stacking energy: -164.159 Base-Backbone interact. energy: -0.001 local terms energy: -158.743924 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -51.071 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: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -587.958873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.958873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.426873 (E_RNA) where: Base-Base interactions energy: -429.134 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.002 local terms energy: -160.746901 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -579.977936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.977936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.047230 (E_RNA) where: Base-Base interactions energy: -423.924 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.156 local terms energy: -155.967161 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -50.468 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: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -574.395073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.395073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.689909 (E_RNA) where: Base-Base interactions energy: -417.056 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.130 local terms energy: -157.504018 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -577.693856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.693856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.037384 (E_RNA) where: Base-Base interactions energy: -424.403 where: short stacking energy: -157.800 Base-Backbone interact. energy: -0.005 local terms energy: -153.629553 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -49.829 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: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -563.625810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.625810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.033475 (E_RNA) where: Base-Base interactions energy: -408.523 where: short stacking energy: -153.684 Base-Backbone interact. energy: -0.001 local terms energy: -155.508643 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -542.458428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.458428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.693749 (E_RNA) where: Base-Base interactions energy: -405.828 where: short stacking energy: -150.080 Base-Backbone interact. energy: -0.006 local terms energy: -136.859020 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -43.941 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: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -549.633727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.633727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.971168 (E_RNA) where: Base-Base interactions energy: -405.935 where: short stacking energy: -156.330 Base-Backbone interact. energy: -0.003 local terms energy: -144.033580 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -534.310755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.310755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.719809 (E_RNA) where: Base-Base interactions energy: -402.445 where: short stacking energy: -150.473 Base-Backbone interact. energy: -0.001 local terms energy: -132.274421 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -48.881 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: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -461.488635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.488635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.893557 (E_RNA) where: Base-Base interactions energy: -340.833 where: short stacking energy: -127.259 Base-Backbone interact. energy: -0.978 local terms energy: -124.083137 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -598.457135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.457135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.606234 (E_RNA) where: Base-Base interactions energy: -429.524 where: short stacking energy: -166.838 Base-Backbone interact. energy: -0.006 local terms energy: -169.075588 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -52.036 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: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -584.505408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.505408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.783332 (E_RNA) where: Base-Base interactions energy: -427.464 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.119 local terms energy: -157.200242 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -48.262 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: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -573.843521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.843521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.283449 (E_RNA) where: Base-Base interactions energy: -425.815 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.002 local terms energy: -148.752330 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -576.765098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.765098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.228507 (E_RNA) where: Base-Base interactions energy: -421.940 where: short stacking energy: -158.194 Base-Backbone interact. energy: -0.002 local terms energy: -155.286021 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -563.975544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.975544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.242952 (E_RNA) where: Base-Base interactions energy: -409.023 where: short stacking energy: -158.095 Base-Backbone interact. energy: -0.014 local terms energy: -155.206170 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -50.037 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: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -560.200656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.200656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.686955 (E_RNA) where: Base-Base interactions energy: -409.955 where: short stacking energy: -162.917 Base-Backbone interact. energy: -0.001 local terms energy: -150.730045 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -545.126854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.126854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.303176 (E_RNA) where: Base-Base interactions energy: -403.597 where: short stacking energy: -149.818 Base-Backbone interact. energy: -0.003 local terms energy: -141.703396 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -551.413854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.413854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.817811 (E_RNA) where: Base-Base interactions energy: -401.572 where: short stacking energy: -149.343 Base-Backbone interact. energy: -0.006 local terms energy: -150.240090 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -544.833287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.833287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.079541 (E_RNA) where: Base-Base interactions energy: -395.691 where: short stacking energy: -147.852 Base-Backbone interact. energy: -0.729 local terms energy: -148.658667 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -50.492 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: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -461.388468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.388468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.620962 (E_RNA) where: Base-Base interactions energy: -345.478 where: short stacking energy: -123.462 Base-Backbone interact. energy: -0.492 local terms energy: -117.650321 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -29.746 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -594.768215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.768215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.863123 (E_RNA) where: Base-Base interactions energy: -433.983 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.004 local terms energy: -162.810311 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.934 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -592.508367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.508367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.789327 (E_RNA) where: Base-Base interactions energy: -422.826 where: short stacking energy: -163.003 Base-Backbone interact. energy: -0.000 local terms energy: -169.963405 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -584.482990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.482990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.653028 (E_RNA) where: Base-Base interactions energy: -422.570 where: short stacking energy: -161.945 Base-Backbone interact. energy: -0.003 local terms energy: -162.080177 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -575.912272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.912272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.097127 (E_RNA) where: Base-Base interactions energy: -423.513 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.006 local terms energy: -153.275324 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -564.348901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.348901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.989299 (E_RNA) where: Base-Base interactions energy: -424.668 where: short stacking energy: -159.996 Base-Backbone interact. energy: -0.002 local terms energy: -140.319139 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -564.439263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.439263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.682754 (E_RNA) where: Base-Base interactions energy: -406.626 where: short stacking energy: -156.455 Base-Backbone interact. energy: -0.003 local terms energy: -158.053709 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -553.945237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.945237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.569331 (E_RNA) where: Base-Base interactions energy: -399.136 where: short stacking energy: -155.471 Base-Backbone interact. energy: -0.000 local terms energy: -158.152069 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.719 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -540.004302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.004302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.512265 (E_RNA) where: Base-Base interactions energy: -398.370 where: short stacking energy: -149.985 Base-Backbone interact. energy: -0.004 local terms energy: -142.137959 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -538.188560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.188560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.526654 (E_RNA) where: Base-Base interactions energy: -398.686 where: short stacking energy: -150.210 Base-Backbone interact. energy: -0.007 local terms energy: -139.833406 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -472.689921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.689921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.447886 (E_RNA) where: Base-Base interactions energy: -338.050 where: short stacking energy: -123.078 Base-Backbone interact. energy: -0.187 local terms energy: -137.210964 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -586.688345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.688345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.928127 (E_RNA) where: Base-Base interactions energy: -428.846 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.002 local terms energy: -160.270803 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -595.977937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.977937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.144999 (E_RNA) where: Base-Base interactions energy: -433.152 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.002 local terms energy: -162.991739 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -588.036098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.036098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.199191 (E_RNA) where: Base-Base interactions energy: -422.172 where: short stacking energy: -159.084 Base-Backbone interact. energy: -0.001 local terms energy: -166.026414 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -49.905 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: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -583.428292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.428292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.806304 (E_RNA) where: Base-Base interactions energy: -424.856 where: short stacking energy: -158.719 Base-Backbone interact. energy: -0.000 local terms energy: -158.949805 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -47.589 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: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -577.898246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.898246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.989158 (E_RNA) where: Base-Base interactions energy: -416.873 where: short stacking energy: -160.439 Base-Backbone interact. energy: -0.002 local terms energy: -161.114175 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -560.058957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.058957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.799650 (E_RNA) where: Base-Base interactions energy: -405.118 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.001 local terms energy: -156.115503 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -556.134176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.134176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.463686 (E_RNA) where: Base-Base interactions energy: -400.748 where: short stacking energy: -149.174 Base-Backbone interact. energy: -0.009 local terms energy: -155.706921 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -51.678 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: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -533.118077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.118077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.410720 (E_RNA) where: Base-Base interactions energy: -408.372 where: short stacking energy: -152.298 Base-Backbone interact. energy: -0.016 local terms energy: -125.022820 where: bonds (distance) C4'-P energy: -9.314 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -545.559216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.559216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.048818 (E_RNA) where: Base-Base interactions energy: -399.696 where: short stacking energy: -158.035 Base-Backbone interact. energy: -0.282 local terms energy: -146.070887 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -49.703 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: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -467.603943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.603943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.417073 (E_RNA) where: Base-Base interactions energy: -343.846 where: short stacking energy: -133.119 Base-Backbone interact. energy: -0.538 local terms energy: -128.033137 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 4.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -587.722114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.722114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.895491 (E_RNA) where: Base-Base interactions energy: -422.756 where: short stacking energy: -156.259 Base-Backbone interact. energy: -0.002 local terms energy: -165.696243 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -599.985875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.985875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.256216 (E_RNA) where: Base-Base interactions energy: -422.507 where: short stacking energy: -163.382 Base-Backbone interact. energy: -0.008 local terms energy: -177.741859 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -51.176 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: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -589.575273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.575273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.815072 (E_RNA) where: Base-Base interactions energy: -427.683 where: short stacking energy: -162.508 Base-Backbone interact. energy: -0.000 local terms energy: -162.131522 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -569.895359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.895359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.338716 (E_RNA) where: Base-Base interactions energy: -417.852 where: short stacking energy: -160.318 Base-Backbone interact. energy: -0.630 local terms energy: -151.856239 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -49.448 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: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -568.517995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.517995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.426103 (E_RNA) where: Base-Base interactions energy: -412.819 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.256 local terms energy: -160.195093 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.844 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -563.102216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.102216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.223600 (E_RNA) where: Base-Base interactions energy: -415.047 where: short stacking energy: -155.665 Base-Backbone interact. energy: -0.004 local terms energy: -149.112211 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -549.136618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.136618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.530632 (E_RNA) where: Base-Base interactions energy: -393.517 where: short stacking energy: -151.842 Base-Backbone interact. energy: -0.004 local terms energy: -156.009521 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -49.576 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: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -536.798361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.798361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.478102 (E_RNA) where: Base-Base interactions energy: -396.142 where: short stacking energy: -146.692 Base-Backbone interact. energy: -0.001 local terms energy: -141.335192 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -47.081 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: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -542.687821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.687821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.132910 (E_RNA) where: Base-Base interactions energy: -398.504 where: short stacking energy: -152.104 Base-Backbone interact. energy: -0.043 local terms energy: -144.585556 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -45.195 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: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -470.611277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.611277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.866081 (E_RNA) where: Base-Base interactions energy: -346.115 where: short stacking energy: -122.761 Base-Backbone interact. energy: -0.178 local terms energy: -125.572949 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 1.255 (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: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -589.537514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.537514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.650183 (E_RNA) where: Base-Base interactions energy: -433.833 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.001 local terms energy: -155.816420 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -49.831 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: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -592.353555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.353555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.528520 (E_RNA) where: Base-Base interactions energy: -432.387 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.000 local terms energy: -160.140722 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -581.753731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.753731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.104031 (E_RNA) where: Base-Base interactions energy: -405.312 where: short stacking energy: -156.337 Base-Backbone interact. energy: -0.002 local terms energy: -176.789255 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -570.937243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.937243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.129251 (E_RNA) where: Base-Base interactions energy: -418.105 where: short stacking energy: -159.084 Base-Backbone interact. energy: -0.003 local terms energy: -156.019849 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.998 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -567.860168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.860168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.154804 (E_RNA) where: Base-Base interactions energy: -404.070 where: short stacking energy: -156.116 Base-Backbone interact. energy: -0.280 local terms energy: -163.805694 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -48.152 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: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -555.605332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.605332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.940145 (E_RNA) where: Base-Base interactions energy: -414.649 where: short stacking energy: -156.287 Base-Backbone interact. energy: -0.002 local terms energy: -141.289492 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -48.841 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: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -551.074608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.074608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.254976 (E_RNA) where: Base-Base interactions energy: -414.974 where: short stacking energy: -153.963 Base-Backbone interact. energy: -0.223 local terms energy: -136.058593 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -548.192644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.192644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.491355 (E_RNA) where: Base-Base interactions energy: -396.244 where: short stacking energy: -149.688 Base-Backbone interact. energy: -0.010 local terms energy: -153.244992 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -525.891924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.891924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.458854 (E_RNA) where: Base-Base interactions energy: -389.161 where: short stacking energy: -148.660 Base-Backbone interact. energy: -0.001 local terms energy: -137.297571 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -49.480 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: 451 Temperature: 1.350000 Total energy: -463.316284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.316284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.240263 (E_RNA) where: Base-Base interactions energy: -339.005 where: short stacking energy: -123.588 Base-Backbone interact. energy: -0.697 local terms energy: -130.538222 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: 6.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -586.199824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.199824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.556835 (E_RNA) where: Base-Base interactions energy: -425.499 where: short stacking energy: -162.546 Base-Backbone interact. energy: -0.002 local terms energy: -161.056524 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -591.236956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.236956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.151929 (E_RNA) where: Base-Base interactions energy: -430.048 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.002 local terms energy: -162.101960 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -581.431418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.431418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.619423 (E_RNA) where: Base-Base interactions energy: -419.533 where: short stacking energy: -162.590 Base-Backbone interact. energy: -0.003 local terms energy: -162.082741 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -51.371 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: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -580.229125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.229125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.465282 (E_RNA) where: Base-Base interactions energy: -428.532 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.001 local terms energy: -151.931569 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -51.138 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: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -566.812513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.812513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.027325 (E_RNA) where: Base-Base interactions energy: -417.292 where: short stacking energy: -157.445 Base-Backbone interact. energy: -0.001 local terms energy: -149.734996 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -50.978 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: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -560.882407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.882407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.188644 (E_RNA) where: Base-Base interactions energy: -411.299 where: short stacking energy: -158.406 Base-Backbone interact. energy: -0.076 local terms energy: -151.573802 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -554.737055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.737055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.420038 (E_RNA) where: Base-Base interactions energy: -404.899 where: short stacking energy: -160.634 Base-Backbone interact. energy: -0.020 local terms energy: -150.501045 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -543.368794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.368794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.633234 (E_RNA) where: Base-Base interactions energy: -399.008 where: short stacking energy: -147.134 Base-Backbone interact. energy: -0.045 local terms energy: -144.580303 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -48.797 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: 452 Temperature: 1.300000 Total energy: -543.484971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.484971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.937376 (E_RNA) where: Base-Base interactions energy: -404.155 where: short stacking energy: -148.966 Base-Backbone interact. energy: -0.004 local terms energy: -139.778669 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -469.924933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.924933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.931392 (E_RNA) where: Base-Base interactions energy: -350.592 where: short stacking energy: -133.475 Base-Backbone interact. energy: 5.490 local terms energy: -128.829681 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -592.727581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.727581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.075548 (E_RNA) where: Base-Base interactions energy: -427.923 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.003 local terms energy: -165.148712 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -50.684 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: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -589.233717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.233717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.574768 (E_RNA) where: Base-Base interactions energy: -428.770 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.001 local terms energy: -160.803495 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -585.551990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.551990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.980420 (E_RNA) where: Base-Base interactions energy: -420.960 where: short stacking energy: -161.488 Base-Backbone interact. energy: -0.002 local terms energy: -165.018741 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -591.780302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.780302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.957549 (E_RNA) where: Base-Base interactions energy: -423.414 where: short stacking energy: -158.686 Base-Backbone interact. energy: -0.001 local terms energy: -168.740528 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -569.470580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.470580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.938566 (E_RNA) where: Base-Base interactions energy: -418.373 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.001 local terms energy: -151.564584 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -559.454131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.454131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.953935 (E_RNA) where: Base-Base interactions energy: -409.242 where: short stacking energy: -150.748 Base-Backbone interact. energy: -0.001 local terms energy: -151.214300 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -556.639223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.639223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.910701 (E_RNA) where: Base-Base interactions energy: -407.530 where: short stacking energy: -152.533 Base-Backbone interact. energy: -0.255 local terms energy: -149.125795 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -49.287 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: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -554.785936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.785936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.899557 (E_RNA) where: Base-Base interactions energy: -404.914 where: short stacking energy: -152.341 Base-Backbone interact. energy: -0.000 local terms energy: -149.985252 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -49.550 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: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -540.223153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.223153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.741539 (E_RNA) where: Base-Base interactions energy: -397.663 where: short stacking energy: -150.362 Base-Backbone interact. energy: -0.000 local terms energy: -143.077900 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -464.394668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.394668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.183425 (E_RNA) where: Base-Base interactions energy: -344.052 where: short stacking energy: -116.129 Base-Backbone interact. energy: -0.620 local terms energy: -120.511346 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -34.600 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: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -585.252080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.252080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.426174 (E_RNA) where: Base-Base interactions energy: -433.239 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.000 local terms energy: -152.186687 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.455 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: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -594.544908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.544908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.659594 (E_RNA) where: Base-Base interactions energy: -427.637 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.015 local terms energy: -167.006691 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -597.612891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.612891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.724191 (E_RNA) where: Base-Base interactions energy: -429.717 where: short stacking energy: -167.598 Base-Backbone interact. energy: -0.000 local terms energy: -168.006821 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -590.746729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.746729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.092879 (E_RNA) where: Base-Base interactions energy: -424.628 where: short stacking energy: -162.260 Base-Backbone interact. energy: -0.009 local terms energy: -166.456489 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -563.363111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.363111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.808468 (E_RNA) where: Base-Base interactions energy: -416.771 where: short stacking energy: -158.698 Base-Backbone interact. energy: -0.002 local terms energy: -147.035500 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -566.757939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.757939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.077547 (E_RNA) where: Base-Base interactions energy: -415.853 where: short stacking energy: -157.285 Base-Backbone interact. energy: -0.002 local terms energy: -151.222776 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -50.252 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: 454 Temperature: 1.200000 Total energy: -546.989687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.989687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.746951 (E_RNA) where: Base-Base interactions energy: -395.255 where: short stacking energy: -151.859 Base-Backbone interact. energy: -0.003 local terms energy: -152.489150 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -47.909 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: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -555.650246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.650246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.941085 (E_RNA) where: Base-Base interactions energy: -406.166 where: short stacking energy: -154.455 Base-Backbone interact. energy: -0.001 local terms energy: -149.774853 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -48.753 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: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -541.250696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.250696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.492132 (E_RNA) where: Base-Base interactions energy: -408.281 where: short stacking energy: -153.845 Base-Backbone interact. energy: -0.001 local terms energy: -133.209895 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -46.796 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: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -466.631655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.631655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.425960 (E_RNA) where: Base-Base interactions energy: -345.262 where: short stacking energy: -131.831 Base-Backbone interact. energy: 2.991 local terms energy: -126.155122 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -598.892897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.892897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.126449 (E_RNA) where: Base-Base interactions energy: -439.025 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.041 local terms energy: -160.060072 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -587.035813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.035813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.202043 (E_RNA) where: Base-Base interactions energy: -431.352 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.004 local terms energy: -155.845773 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -49.268 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: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -582.963792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.963792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.516145 (E_RNA) where: Base-Base interactions energy: -416.079 where: short stacking energy: -159.206 Base-Backbone interact. energy: -0.008 local terms energy: -167.428550 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -49.566 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: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -578.227694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.227694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.477897 (E_RNA) where: Base-Base interactions energy: -425.517 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.239 local terms energy: -152.721403 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -49.471 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: 455 Temperature: 1.100000 Total energy: -573.819038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.819038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.087208 (E_RNA) where: Base-Base interactions energy: -413.276 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.020 local terms energy: -160.791507 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -51.355 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: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -558.099354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.099354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.462086 (E_RNA) where: Base-Base interactions energy: -410.649 where: short stacking energy: -153.841 Base-Backbone interact. energy: -0.218 local terms energy: -147.595720 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -554.497067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.497067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.702079 (E_RNA) where: Base-Base interactions energy: -418.816 where: short stacking energy: -159.586 Base-Backbone interact. energy: -0.010 local terms energy: -135.875800 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -538.589478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.589478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.814551 (E_RNA) where: Base-Base interactions energy: -403.182 where: short stacking energy: -152.352 Base-Backbone interact. energy: -0.003 local terms energy: -135.629763 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -48.975 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: 455 Temperature: 1.300000 Total energy: -548.000422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.000422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.158096 (E_RNA) where: Base-Base interactions energy: -399.636 where: short stacking energy: -152.617 Base-Backbone interact. energy: -0.633 local terms energy: -148.402902 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -455.081310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.081310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.114805 (E_RNA) where: Base-Base interactions energy: -342.295 where: short stacking energy: -126.452 Base-Backbone interact. energy: -1.479 local terms energy: -112.341110 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -31.619 Dist. restrs. and SS energy: 1.033 (S_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: 456 Temperature: 0.900000 Total energy: -585.397045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.397045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.547304 (E_RNA) where: Base-Base interactions energy: -424.250 where: short stacking energy: -159.320 Base-Backbone interact. energy: -0.006 local terms energy: -161.291405 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -51.407 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: 456 Temperature: 0.950000 Total energy: -588.433953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.433953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.608529 (E_RNA) where: Base-Base interactions energy: -419.082 where: short stacking energy: -163.076 Base-Backbone interact. energy: -0.000 local terms energy: -169.526105 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -582.678810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.678810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.860763 (E_RNA) where: Base-Base interactions energy: -420.791 where: short stacking energy: -158.797 Base-Backbone interact. energy: -0.001 local terms energy: -162.068507 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -579.900795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.900795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.287058 (E_RNA) where: Base-Base interactions energy: -419.972 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.002 local terms energy: -160.312777 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -569.520233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.520233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.746927 (E_RNA) where: Base-Base interactions energy: -420.100 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.002 local terms energy: -149.645739 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -51.085 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: 456 Temperature: 1.150000 Total energy: -566.168807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.168807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.566255 (E_RNA) where: Base-Base interactions energy: -411.780 where: short stacking energy: -164.818 Base-Backbone interact. energy: -0.085 local terms energy: -154.701665 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -50.448 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: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -547.789815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.789815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.473644 (E_RNA) where: Base-Base interactions energy: -407.130 where: short stacking energy: -154.669 Base-Backbone interact. energy: -0.001 local terms energy: -141.343566 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -546.839917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.839917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.230855 (E_RNA) where: Base-Base interactions energy: -410.157 where: short stacking energy: -150.822 Base-Backbone interact. energy: 0.333 local terms energy: -137.407194 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -47.868 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: 456 Temperature: 1.300000 Total energy: -534.867583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.867583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.084181 (E_RNA) where: Base-Base interactions energy: -394.404 where: short stacking energy: -142.818 Base-Backbone interact. energy: -0.006 local terms energy: -141.756774 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -455.330958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.330958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.056328 (E_RNA) where: Base-Base interactions energy: -331.571 where: short stacking energy: -116.244 Base-Backbone interact. energy: 0.330 local terms energy: -128.815392 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -599.237297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.237297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.324698 (E_RNA) where: Base-Base interactions energy: -440.702 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.002 local terms energy: -158.620989 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -50.143 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: 457 Temperature: 0.950000 Total energy: -600.318069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.318069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.466110 (E_RNA) where: Base-Base interactions energy: -432.747 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.000 local terms energy: -167.718866 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -591.927774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.927774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.159640 (E_RNA) where: Base-Base interactions energy: -419.682 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.041 local terms energy: -172.435788 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -581.207483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.207483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.677627 (E_RNA) where: Base-Base interactions energy: -420.675 where: short stacking energy: -157.994 Base-Backbone interact. energy: -0.240 local terms energy: -160.762983 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -51.228 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: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -573.547639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.547639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.759899 (E_RNA) where: Base-Base interactions energy: -421.593 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.000 local terms energy: -152.166729 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -49.051 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: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -554.508369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.508369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.566747 (E_RNA) where: Base-Base interactions energy: -406.879 where: short stacking energy: -155.922 Base-Backbone interact. energy: -0.012 local terms energy: -147.675586 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -549.986448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.986448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.368450 (E_RNA) where: Base-Base interactions energy: -402.817 where: short stacking energy: -150.780 Base-Backbone interact. energy: -0.061 local terms energy: -147.491126 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -557.804415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.804415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.242537 (E_RNA) where: Base-Base interactions energy: -405.468 where: short stacking energy: -150.950 Base-Backbone interact. energy: -0.002 local terms energy: -152.772662 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -548.320374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.320374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.150439 (E_RNA) where: Base-Base interactions energy: -400.852 where: short stacking energy: -156.257 Base-Backbone interact. energy: -0.003 local terms energy: -148.296028 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -457.091733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.091733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.849588 (E_RNA) where: Base-Base interactions energy: -353.099 where: short stacking energy: -135.514 Base-Backbone interact. energy: 1.672 local terms energy: -107.422864 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 1.758 (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: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -598.342517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.342517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.384150 (E_RNA) where: Base-Base interactions energy: -435.036 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.000 local terms energy: -163.347581 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -51.834 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: 458 Temperature: 0.950000 Total energy: -588.169110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.169110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.324370 (E_RNA) where: Base-Base interactions energy: -419.660 where: short stacking energy: -156.237 Base-Backbone interact. energy: -0.001 local terms energy: -168.663639 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -50.057 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: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -588.445602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.445602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.604054 (E_RNA) where: Base-Base interactions energy: -423.292 where: short stacking energy: -166.152 Base-Backbone interact. energy: -0.164 local terms energy: -165.147295 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -568.777162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.777162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.979659 (E_RNA) where: Base-Base interactions energy: -420.517 where: short stacking energy: -158.807 Base-Backbone interact. energy: -0.001 local terms energy: -148.461914 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -576.950496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.950496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.360937 (E_RNA) where: Base-Base interactions energy: -423.348 where: short stacking energy: -168.645 Base-Backbone interact. energy: -0.001 local terms energy: -154.012211 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -47.727 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: 458 Temperature: 1.150000 Total energy: -557.258213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.258213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.877733 (E_RNA) where: Base-Base interactions energy: -408.822 where: short stacking energy: -153.575 Base-Backbone interact. energy: 3.601 local terms energy: -152.656916 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -560.923653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.923653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.162430 (E_RNA) where: Base-Base interactions energy: -405.677 where: short stacking energy: -151.911 Base-Backbone interact. energy: -0.001 local terms energy: -155.484494 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -549.900423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.900423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.210635 (E_RNA) where: Base-Base interactions energy: -396.290 where: short stacking energy: -154.578 Base-Backbone interact. energy: -0.000 local terms energy: -154.419738 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -542.077980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.077980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.338115 (E_RNA) where: Base-Base interactions energy: -405.529 where: short stacking energy: -151.682 Base-Backbone interact. energy: -0.004 local terms energy: -136.805723 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -47.574 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: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -447.693168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.693168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.027495 (E_RNA) where: Base-Base interactions energy: -340.921 where: short stacking energy: -127.677 Base-Backbone interact. energy: -0.541 local terms energy: -110.565570 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -30.661 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -595.454078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.454078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.501635 (E_RNA) where: Base-Base interactions energy: -434.119 where: short stacking energy: -165.774 Base-Backbone interact. energy: -0.004 local terms energy: -161.379192 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -52.674 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: 459 Temperature: 0.950000 Total energy: -594.633111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.633111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.751000 (E_RNA) where: Base-Base interactions energy: -426.705 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.004 local terms energy: -168.041259 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -50.697 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: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -580.648352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.648352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.037819 (E_RNA) where: Base-Base interactions energy: -423.524 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.003 local terms energy: -157.511070 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -51.736 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: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -567.279254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.279254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.489952 (E_RNA) where: Base-Base interactions energy: -415.656 where: short stacking energy: -161.296 Base-Backbone interact. energy: -0.001 local terms energy: -151.833303 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -569.688746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.688746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.845057 (E_RNA) where: Base-Base interactions energy: -415.485 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.002 local terms energy: -154.358137 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -563.603151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.603151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.825330 (E_RNA) where: Base-Base interactions energy: -405.492 where: short stacking energy: -157.038 Base-Backbone interact. energy: -0.002 local terms energy: -159.331668 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 1.222 (S_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: 459 Temperature: 1.200000 Total energy: -552.528343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.528343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.981781 (E_RNA) where: Base-Base interactions energy: -406.743 where: short stacking energy: -152.672 Base-Backbone interact. energy: -0.026 local terms energy: -146.948359 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -536.763644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.763644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.267899 (E_RNA) where: Base-Base interactions energy: -391.941 where: short stacking energy: -145.201 Base-Backbone interact. energy: -0.003 local terms energy: -145.323830 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -546.673670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.673670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.108089 (E_RNA) where: Base-Base interactions energy: -410.405 where: short stacking energy: -154.052 Base-Backbone interact. energy: -0.003 local terms energy: -136.699891 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -51.333 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: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -493.406642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.406642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.434949 (E_RNA) where: Base-Base interactions energy: -360.435 where: short stacking energy: -129.173 Base-Backbone interact. energy: -0.555 local terms energy: -133.444846 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -35.870 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: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -600.946758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.946758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.063765 (E_RNA) where: Base-Base interactions energy: -436.603 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.041 local terms energy: -164.419733 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -588.628749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.628749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.862926 (E_RNA) where: Base-Base interactions energy: -426.076 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.003 local terms energy: -162.783297 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -581.816649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.816649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.929715 (E_RNA) where: Base-Base interactions energy: -418.185 where: short stacking energy: -157.122 Base-Backbone interact. energy: -0.002 local terms energy: -163.742359 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -578.229078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.229078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.488533 (E_RNA) where: Base-Base interactions energy: -420.951 where: short stacking energy: -160.471 Base-Backbone interact. energy: -0.001 local terms energy: -157.966144 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -576.951689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.951689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.318352 (E_RNA) where: Base-Base interactions energy: -420.283 where: short stacking energy: -157.712 Base-Backbone interact. energy: -0.002 local terms energy: -157.033157 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -48.063 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: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -555.855441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.855441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.241038 (E_RNA) where: Base-Base interactions energy: -400.777 where: short stacking energy: -154.734 Base-Backbone interact. energy: -0.135 local terms energy: -155.329007 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -552.232968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.232968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.733876 (E_RNA) where: Base-Base interactions energy: -401.028 where: short stacking energy: -151.620 Base-Backbone interact. energy: -0.002 local terms energy: -151.703780 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -49.087 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: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -562.290899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.290899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.664009 (E_RNA) where: Base-Base interactions energy: -417.628 where: short stacking energy: -161.770 Base-Backbone interact. energy: -0.136 local terms energy: -146.437878 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -535.074581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.074581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.848144 (E_RNA) where: Base-Base interactions energy: -391.746 where: short stacking energy: -147.554 Base-Backbone interact. energy: -0.014 local terms energy: -145.309522 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -463.308899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.308899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.080481 (E_RNA) where: Base-Base interactions energy: -350.548 where: short stacking energy: -134.208 Base-Backbone interact. energy: 1.202 local terms energy: -117.734263 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -32.267 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -597.577803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.577803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.599466 (E_RNA) where: Base-Base interactions energy: -429.774 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.001 local terms energy: -167.824527 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -588.001424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.001424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.313968 (E_RNA) where: Base-Base interactions energy: -431.251 where: short stacking energy: -164.829 Base-Backbone interact. energy: -0.000 local terms energy: -157.063056 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -46.254 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: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -584.689723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.689723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.883892 (E_RNA) where: Base-Base interactions energy: -430.336 where: short stacking energy: -164.783 Base-Backbone interact. energy: -0.123 local terms energy: -154.425014 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -50.940 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: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -586.034478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.034478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.534478 (E_RNA) where: Base-Base interactions energy: -428.033 where: short stacking energy: -166.838 Base-Backbone interact. energy: -0.001 local terms energy: -158.500309 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -50.513 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: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -571.775472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.775472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.004341 (E_RNA) where: Base-Base interactions energy: -412.544 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.055 local terms energy: -159.405605 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -50.668 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: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -559.139506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.139506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.521602 (E_RNA) where: Base-Base interactions energy: -412.759 where: short stacking energy: -157.877 Base-Backbone interact. energy: -0.001 local terms energy: -146.761884 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -547.746351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.746351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.064154 (E_RNA) where: Base-Base interactions energy: -409.716 where: short stacking energy: -154.201 Base-Backbone interact. energy: -0.003 local terms energy: -138.344644 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -538.957189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.957189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.168856 (E_RNA) where: Base-Base interactions energy: -399.223 where: short stacking energy: -154.855 Base-Backbone interact. energy: -0.002 local terms energy: -141.130268 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -530.796667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.796667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.174330 (E_RNA) where: Base-Base interactions energy: -391.380 where: short stacking energy: -145.536 Base-Backbone interact. energy: -0.032 local terms energy: -139.762916 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -473.985741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.985741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.394729 (E_RNA) where: Base-Base interactions energy: -349.869 where: short stacking energy: -126.354 Base-Backbone interact. energy: -0.266 local terms energy: -125.259847 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -38.122 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: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -589.002574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.002574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.095692 (E_RNA) where: Base-Base interactions energy: -436.273 where: short stacking energy: -165.187 Base-Backbone interact. energy: -0.004 local terms energy: -152.819081 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -595.607913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.607913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.867016 (E_RNA) where: Base-Base interactions energy: -430.676 where: short stacking energy: -165.619 Base-Backbone interact. energy: -0.000 local terms energy: -165.190468 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -586.271433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.271433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.633344 (E_RNA) where: Base-Base interactions energy: -427.060 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.001 local terms energy: -159.572018 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -569.939077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.939077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.322125 (E_RNA) where: Base-Base interactions energy: -422.654 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.030 local terms energy: -148.932507 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -569.076777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.076777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.274207 (E_RNA) where: Base-Base interactions energy: -414.772 where: short stacking energy: -158.382 Base-Backbone interact. energy: -0.003 local terms energy: -154.499879 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -559.496835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.496835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.803472 (E_RNA) where: Base-Base interactions energy: -408.992 where: short stacking energy: -150.045 Base-Backbone interact. energy: -0.001 local terms energy: -150.810898 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -554.140670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.140670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.412273 (E_RNA) where: Base-Base interactions energy: -410.883 where: short stacking energy: -156.128 Base-Backbone interact. energy: 0.186 local terms energy: -143.715457 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -540.239103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.239103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.259518 (E_RNA) where: Base-Base interactions energy: -396.159 where: short stacking energy: -150.479 Base-Backbone interact. energy: -0.404 local terms energy: -143.696072 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -44.762 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -536.697291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.697291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.373433 (E_RNA) where: Base-Base interactions energy: -393.044 where: short stacking energy: -153.972 Base-Backbone interact. energy: -0.600 local terms energy: -143.730165 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -49.787 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: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -480.586673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.586673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.122663 (E_RNA) where: Base-Base interactions energy: -351.574 where: short stacking energy: -129.147 Base-Backbone interact. energy: -0.110 local terms energy: -130.439244 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -594.867543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.867543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.312929 (E_RNA) where: Base-Base interactions energy: -435.537 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.133 local terms energy: -159.642651 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -50.961 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: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -593.696985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.696985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.900142 (E_RNA) where: Base-Base interactions energy: -433.700 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.000 local terms energy: -160.200064 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -587.698610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.698610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.812152 (E_RNA) where: Base-Base interactions energy: -423.527 where: short stacking energy: -161.619 Base-Backbone interact. energy: -0.001 local terms energy: -164.284478 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -51.395 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: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -570.752655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.752655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.865402 (E_RNA) where: Base-Base interactions energy: -420.446 where: short stacking energy: -157.224 Base-Backbone interact. energy: -0.197 local terms energy: -150.222355 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -562.890883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.890883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.048484 (E_RNA) where: Base-Base interactions energy: -408.777 where: short stacking energy: -152.557 Base-Backbone interact. energy: -0.123 local terms energy: -155.375676 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -549.722018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.722018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.156278 (E_RNA) where: Base-Base interactions energy: -395.230 where: short stacking energy: -150.873 Base-Backbone interact. energy: -0.001 local terms energy: -155.092362 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -548.890533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.890533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.947915 (E_RNA) where: Base-Base interactions energy: -400.846 where: short stacking energy: -158.041 Base-Backbone interact. energy: -0.006 local terms energy: -148.096590 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -554.818663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.818663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.944897 (E_RNA) where: Base-Base interactions energy: -415.940 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.012 local terms energy: -138.993095 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -48.455 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: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -530.820453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.820453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.081672 (E_RNA) where: Base-Base interactions energy: -387.946 where: short stacking energy: -145.741 Base-Backbone interact. energy: -0.000 local terms energy: -144.669983 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -476.646793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.646793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.313325 (E_RNA) where: Base-Base interactions energy: -343.046 where: short stacking energy: -122.379 Base-Backbone interact. energy: -1.022 local terms energy: -138.245030 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 5.667 (S_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: 464 Temperature: 0.900000 Total energy: -605.245282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.245282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.333247 (E_RNA) where: Base-Base interactions energy: -438.560 where: short stacking energy: -169.434 Base-Backbone interact. energy: -0.000 local terms energy: -166.773079 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -51.735 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: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -584.886415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.886415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.990628 (E_RNA) where: Base-Base interactions energy: -423.008 where: short stacking energy: -158.600 Base-Backbone interact. energy: -0.001 local terms energy: -161.981655 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -580.701684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.701684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.829263 (E_RNA) where: Base-Base interactions energy: -425.215 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.045 local terms energy: -155.569157 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -579.047672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.047672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.141220 (E_RNA) where: Base-Base interactions energy: -419.605 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.136 local terms energy: -159.400397 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -49.500 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: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -554.104288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.104288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.507540 (E_RNA) where: Base-Base interactions energy: -406.135 where: short stacking energy: -148.348 Base-Backbone interact. energy: -0.002 local terms energy: -149.691868 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -546.641451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.641451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.788829 (E_RNA) where: Base-Base interactions energy: -404.647 where: short stacking energy: -153.831 Base-Backbone interact. energy: -0.889 local terms energy: -141.253235 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -46.949 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: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -571.140926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.140926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.336966 (E_RNA) where: Base-Base interactions energy: -417.916 where: short stacking energy: -153.834 Base-Backbone interact. energy: -0.001 local terms energy: -153.420500 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -537.392070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.392070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.748422 (E_RNA) where: Base-Base interactions energy: -394.154 where: short stacking energy: -145.819 Base-Backbone interact. energy: -0.003 local terms energy: -143.591668 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -547.866494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.866494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.987081 (E_RNA) where: Base-Base interactions energy: -401.673 where: short stacking energy: -155.104 Base-Backbone interact. energy: -0.123 local terms energy: -146.727610 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -485.129946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.129946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.848366 (E_RNA) where: Base-Base interactions energy: -353.112 where: short stacking energy: -127.474 Base-Backbone interact. energy: -0.294 local terms energy: -132.442587 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -598.405139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.405139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.501873 (E_RNA) where: Base-Base interactions energy: -440.905 where: short stacking energy: -170.140 Base-Backbone interact. energy: -0.001 local terms energy: -157.596049 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -51.683 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: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -585.734332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.734332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.819597 (E_RNA) where: Base-Base interactions energy: -426.685 where: short stacking energy: -165.291 Base-Backbone interact. energy: -0.002 local terms energy: -159.132869 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -565.679673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.679673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.050797 (E_RNA) where: Base-Base interactions energy: -407.965 where: short stacking energy: -157.065 Base-Backbone interact. energy: -0.001 local terms energy: -158.085081 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -48.179 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: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -589.191714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.191714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.248908 (E_RNA) where: Base-Base interactions energy: -424.815 where: short stacking energy: -160.781 Base-Backbone interact. energy: -0.000 local terms energy: -164.433920 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -557.732997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.732997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.314696 (E_RNA) where: Base-Base interactions energy: -410.356 where: short stacking energy: -157.048 Base-Backbone interact. energy: -0.002 local terms energy: -153.252281 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.295 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -565.572647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.572647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.875326 (E_RNA) where: Base-Base interactions energy: -416.257 where: short stacking energy: -156.955 Base-Backbone interact. energy: -0.002 local terms energy: -149.616367 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -49.751 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: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -551.889044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.889044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.348484 (E_RNA) where: Base-Base interactions energy: -399.730 where: short stacking energy: -150.185 Base-Backbone interact. energy: -0.077 local terms energy: -152.541378 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -534.951887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.951887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.486830 (E_RNA) where: Base-Base interactions energy: -399.087 where: short stacking energy: -152.520 Base-Backbone interact. energy: -0.242 local terms energy: -136.158370 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -47.168 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: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -537.028857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.028857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.274757 (E_RNA) where: Base-Base interactions energy: -398.373 where: short stacking energy: -144.399 Base-Backbone interact. energy: -0.003 local terms energy: -138.898142 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -48.613 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: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -486.862286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.862286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.626813 (E_RNA) where: Base-Base interactions energy: -366.147 where: short stacking energy: -136.216 Base-Backbone interact. energy: -2.496 local terms energy: -120.983601 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -11.831 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -599.787362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.787362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.012941 (E_RNA) where: Base-Base interactions energy: -434.198 where: short stacking energy: -162.312 Base-Backbone interact. energy: 0.135 local terms energy: -165.949422 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -585.697195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.697195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.875173 (E_RNA) where: Base-Base interactions energy: -425.882 where: short stacking energy: -164.797 Base-Backbone interact. energy: -0.042 local terms energy: -159.951143 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -586.837465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.837465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.989894 (E_RNA) where: Base-Base interactions energy: -425.847 where: short stacking energy: -162.447 Base-Backbone interact. energy: -0.001 local terms energy: -161.142142 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -52.125 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: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -560.883218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.883218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.975823 (E_RNA) where: Base-Base interactions energy: -408.469 where: short stacking energy: -148.570 Base-Backbone interact. energy: -0.003 local terms energy: -152.503954 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -567.095018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.095018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.465155 (E_RNA) where: Base-Base interactions energy: -421.717 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.005 local terms energy: -145.742822 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -48.467 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: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -552.140163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.140163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.353149 (E_RNA) where: Base-Base interactions energy: -412.022 where: short stacking energy: -154.452 Base-Backbone interact. energy: 1.186 local terms energy: -144.356635 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.840 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -561.596691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.596691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.888425 (E_RNA) where: Base-Base interactions energy: -414.974 where: short stacking energy: -157.950 Base-Backbone interact. energy: -0.001 local terms energy: -147.607708 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -552.705885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.705885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.163368 (E_RNA) where: Base-Base interactions energy: -401.308 where: short stacking energy: -150.593 Base-Backbone interact. energy: -0.003 local terms energy: -152.730880 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -546.097069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.097069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.461084 (E_RNA) where: Base-Base interactions energy: -403.932 where: short stacking energy: -154.265 Base-Backbone interact. energy: -0.125 local terms energy: -142.403802 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -467.635334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.635334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.468422 (E_RNA) where: Base-Base interactions energy: -343.289 where: short stacking energy: -125.689 Base-Backbone interact. energy: -0.113 local terms energy: -129.065839 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 4.833 (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: 467 Temperature: 0.900000 Total energy: -603.493062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.493062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.818842 (E_RNA) where: Base-Base interactions energy: -431.840 where: short stacking energy: -168.414 Base-Backbone interact. energy: -0.000 local terms energy: -171.978839 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -597.153442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.153442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.180743 (E_RNA) where: Base-Base interactions energy: -435.929 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.002 local terms energy: -161.249089 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -51.081 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: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -584.200563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.200563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.361088 (E_RNA) where: Base-Base interactions energy: -426.640 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.001 local terms energy: -157.720249 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -573.918770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.918770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.081665 (E_RNA) where: Base-Base interactions energy: -421.143 where: short stacking energy: -157.614 Base-Backbone interact. energy: 0.336 local terms energy: -153.273945 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -565.781161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.781161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.998070 (E_RNA) where: Base-Base interactions energy: -410.321 where: short stacking energy: -160.209 Base-Backbone interact. energy: -0.575 local terms energy: -155.102795 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -49.224 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: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -571.809744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.809744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.257492 (E_RNA) where: Base-Base interactions energy: -423.663 where: short stacking energy: -168.228 Base-Backbone interact. energy: -0.000 local terms energy: -148.763322 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -536.394475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.394475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.639108 (E_RNA) where: Base-Base interactions energy: -394.922 where: short stacking energy: -146.024 Base-Backbone interact. energy: -0.705 local terms energy: -141.878858 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -43.880 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -552.474182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.474182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.651054 (E_RNA) where: Base-Base interactions energy: -408.185 where: short stacking energy: -154.341 Base-Backbone interact. energy: -0.001 local terms energy: -144.464521 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -48.110 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: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -542.745069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.745069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.320201 (E_RNA) where: Base-Base interactions energy: -396.410 where: short stacking energy: -151.539 Base-Backbone interact. energy: -0.021 local terms energy: -146.888925 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -445.145164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.145164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.404678 (E_RNA) where: Base-Base interactions energy: -328.743 where: short stacking energy: -122.104 Base-Backbone interact. energy: 1.441 local terms energy: -122.101947 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -597.694754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.694754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.839168 (E_RNA) where: Base-Base interactions energy: -431.963 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.122 local terms energy: -165.754208 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -50.120 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: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -596.448425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.448425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.687142 (E_RNA) where: Base-Base interactions energy: -431.616 where: short stacking energy: -168.995 Base-Backbone interact. energy: -0.009 local terms energy: -165.063000 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -582.688914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.688914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.116254 (E_RNA) where: Base-Base interactions energy: -426.336 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.000 local terms energy: -156.780265 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -568.956009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.956009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.239018 (E_RNA) where: Base-Base interactions energy: -418.299 where: short stacking energy: -160.945 Base-Backbone interact. energy: -0.001 local terms energy: -150.938787 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -583.664161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.664161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.756765 (E_RNA) where: Base-Base interactions energy: -420.080 where: short stacking energy: -159.368 Base-Backbone interact. energy: -0.001 local terms energy: -163.675398 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -51.236 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: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -561.785605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.785605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.158423 (E_RNA) where: Base-Base interactions energy: -420.513 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.001 local terms energy: -142.944531 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -551.526523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.526523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.274562 (E_RNA) where: Base-Base interactions energy: -410.516 where: short stacking energy: -154.374 Base-Backbone interact. energy: -0.003 local terms energy: -141.756236 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -527.833858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.833858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.261072 (E_RNA) where: Base-Base interactions energy: -394.000 where: short stacking energy: -146.537 Base-Backbone interact. energy: -0.027 local terms energy: -134.233550 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -43.564 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: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -536.217140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.217140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.840114 (E_RNA) where: Base-Base interactions energy: -395.774 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.131 local terms energy: -140.934882 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -47.929 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: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -488.247061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.247061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.725116 (E_RNA) where: Base-Base interactions energy: -367.452 where: short stacking energy: -129.293 Base-Backbone interact. energy: 0.725 local terms energy: -122.998018 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -598.921792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.921792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.261044 (E_RNA) where: Base-Base interactions energy: -436.443 where: short stacking energy: -169.200 Base-Backbone interact. energy: -0.279 local terms energy: -162.538928 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -589.894494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.894494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.017799 (E_RNA) where: Base-Base interactions energy: -427.282 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.001 local terms energy: -162.735394 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -52.675 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -579.565512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.565512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.957984 (E_RNA) where: Base-Base interactions energy: -417.375 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.003 local terms energy: -162.580693 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -575.971627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.971627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.175451 (E_RNA) where: Base-Base interactions energy: -422.665 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.002 local terms energy: -153.508324 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -50.038 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: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -567.816107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.816107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.143247 (E_RNA) where: Base-Base interactions energy: -405.005 where: short stacking energy: -151.651 Base-Backbone interact. energy: -0.404 local terms energy: -162.734801 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -553.589119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.589119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.005534 (E_RNA) where: Base-Base interactions energy: -400.730 where: short stacking energy: -149.456 Base-Backbone interact. energy: -0.001 local terms energy: -153.273821 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -556.453273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.453273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.843844 (E_RNA) where: Base-Base interactions energy: -404.514 where: short stacking energy: -159.088 Base-Backbone interact. energy: 0.912 local terms energy: -153.241811 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -48.664 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: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -549.577817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.577817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.120788 (E_RNA) where: Base-Base interactions energy: -409.306 where: short stacking energy: -153.512 Base-Backbone interact. energy: -0.001 local terms energy: -141.424399 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -526.751544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.751544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.072574 (E_RNA) where: Base-Base interactions energy: -405.564 where: short stacking energy: -154.437 Base-Backbone interact. energy: -0.016 local terms energy: -121.763905 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -489.397837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.397837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.602457 (E_RNA) where: Base-Base interactions energy: -361.352 where: short stacking energy: -131.092 Base-Backbone interact. energy: 0.775 local terms energy: -130.025543 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -42.965 Dist. restrs. and SS energy: 1.205 (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: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -595.520154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.520154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.603866 (E_RNA) where: Base-Base interactions energy: -432.697 where: short stacking energy: -163.944 Base-Backbone interact. energy: -0.000 local terms energy: -162.906935 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -596.775192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.775192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.287424 (E_RNA) where: Base-Base interactions energy: -430.086 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.156 local terms energy: -167.045405 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -52.701 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: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -579.259398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.259398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.296656 (E_RNA) where: Base-Base interactions energy: -419.852 where: short stacking energy: -159.058 Base-Backbone interact. energy: -0.001 local terms energy: -159.443247 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -50.087 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: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -574.106002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.106002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.689761 (E_RNA) where: Base-Base interactions energy: -418.954 where: short stacking energy: -155.980 Base-Backbone interact. energy: -0.002 local terms energy: -155.733281 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -581.669066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.669066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.810743 (E_RNA) where: Base-Base interactions energy: -432.504 where: short stacking energy: -165.955 Base-Backbone interact. energy: -0.043 local terms energy: -149.263272 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -548.594323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.594323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.377864 (E_RNA) where: Base-Base interactions energy: -409.088 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.001 local terms energy: -140.429655 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -554.188485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.188485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.635072 (E_RNA) where: Base-Base interactions energy: -412.349 where: short stacking energy: -154.234 Base-Backbone interact. energy: -0.042 local terms energy: -142.910995 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -555.373090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.373090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.922872 (E_RNA) where: Base-Base interactions energy: -406.482 where: short stacking energy: -150.912 Base-Backbone interact. energy: -0.001 local terms energy: -149.440044 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -524.200258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.200258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.475753 (E_RNA) where: Base-Base interactions energy: -385.164 where: short stacking energy: -139.424 Base-Backbone interact. energy: -0.096 local terms energy: -139.215302 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -464.981241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.981241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.210363 (E_RNA) where: Base-Base interactions energy: -344.553 where: short stacking energy: -124.533 Base-Backbone interact. energy: 0.461 local terms energy: -123.118869 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -600.560462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.560462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.985546 (E_RNA) where: Base-Base interactions energy: -434.445 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.001 local terms energy: -166.539745 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -52.489 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: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -599.013722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.013722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.502188 (E_RNA) where: Base-Base interactions energy: -434.824 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.002 local terms energy: -164.676709 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -50.796 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: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -587.284055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.284055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.348415 (E_RNA) where: Base-Base interactions energy: -433.145 where: short stacking energy: -168.284 Base-Backbone interact. energy: -0.003 local terms energy: -154.200220 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -577.316806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.316806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.967788 (E_RNA) where: Base-Base interactions energy: -410.455 where: short stacking energy: -157.833 Base-Backbone interact. energy: -0.122 local terms energy: -167.390289 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -51.624 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: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -569.175443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.175443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.745445 (E_RNA) where: Base-Base interactions energy: -411.543 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.002 local terms energy: -158.200275 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -552.604972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.604972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.236546 (E_RNA) where: Base-Base interactions energy: -404.173 where: short stacking energy: -158.484 Base-Backbone interact. energy: -0.001 local terms energy: -149.892848 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -552.951044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.951044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.375859 (E_RNA) where: Base-Base interactions energy: -409.196 where: short stacking energy: -157.092 Base-Backbone interact. energy: -0.005 local terms energy: -144.407264 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -523.573996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.573996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.221915 (E_RNA) where: Base-Base interactions energy: -389.562 where: short stacking energy: -141.995 Base-Backbone interact. energy: -0.369 local terms energy: -134.290186 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -44.968 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: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -535.718472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.718472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.037060 (E_RNA) where: Base-Base interactions energy: -398.272 where: short stacking energy: -150.434 Base-Backbone interact. energy: -0.002 local terms energy: -137.763565 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -472.892330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.892330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.163106 (E_RNA) where: Base-Base interactions energy: -351.562 where: short stacking energy: -122.036 Base-Backbone interact. energy: 9.189 local terms energy: -130.790071 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -39.137 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: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -600.050046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.050046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.146267 (E_RNA) where: Base-Base interactions energy: -437.305 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.001 local terms energy: -162.840332 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -51.313 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: 472 Temperature: 0.950000 Total energy: -594.382692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.382692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.920493 (E_RNA) where: Base-Base interactions energy: -429.302 where: short stacking energy: -164.881 Base-Backbone interact. energy: -0.002 local terms energy: -165.616429 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -50.915 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: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -581.987611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.987611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.057992 (E_RNA) where: Base-Base interactions energy: -426.160 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.002 local terms energy: -155.896192 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -49.599 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: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -571.167121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.167121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.305858 (E_RNA) where: Base-Base interactions energy: -422.907 where: short stacking energy: -158.084 Base-Backbone interact. energy: -0.001 local terms energy: -148.397331 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -556.644881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.644881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.949069 (E_RNA) where: Base-Base interactions energy: -408.308 where: short stacking energy: -152.968 Base-Backbone interact. energy: -0.004 local terms energy: -149.670763 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -555.474437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.474437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.757997 (E_RNA) where: Base-Base interactions energy: -406.979 where: short stacking energy: -154.795 Base-Backbone interact. energy: -0.240 local terms energy: -148.538642 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -47.439 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: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -530.928641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.928641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.716814 (E_RNA) where: Base-Base interactions energy: -393.919 where: short stacking energy: -148.767 Base-Backbone interact. energy: 0.768 local terms energy: -138.565825 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -544.344687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.344687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.367561 (E_RNA) where: Base-Base interactions energy: -397.459 where: short stacking energy: -152.269 Base-Backbone interact. energy: -0.001 local terms energy: -149.042569 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -546.858531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.858531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.573909 (E_RNA) where: Base-Base interactions energy: -399.841 where: short stacking energy: -151.811 Base-Backbone interact. energy: -0.043 local terms energy: -147.690606 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -468.832528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.832528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.031329 (E_RNA) where: Base-Base interactions energy: -349.107 where: short stacking energy: -130.320 Base-Backbone interact. energy: -1.183 local terms energy: -122.741613 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -593.449544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.449544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.482658 (E_RNA) where: Base-Base interactions energy: -434.216 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.238 local terms energy: -159.043985 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -591.632335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.632335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.884367 (E_RNA) where: Base-Base interactions energy: -432.252 where: short stacking energy: -165.578 Base-Backbone interact. energy: -0.007 local terms energy: -159.625182 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -585.604787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.604787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.842655 (E_RNA) where: Base-Base interactions energy: -422.498 where: short stacking energy: -157.516 Base-Backbone interact. energy: -0.002 local terms energy: -163.342271 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -571.280865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.280865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.685890 (E_RNA) where: Base-Base interactions energy: -408.042 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.002 local terms energy: -163.641176 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -50.442 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: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -551.447527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.447527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.934321 (E_RNA) where: Base-Base interactions energy: -399.853 where: short stacking energy: -151.744 Base-Backbone interact. energy: -0.001 local terms energy: -152.616592 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -542.708361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.708361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.844287 (E_RNA) where: Base-Base interactions energy: -415.373 where: short stacking energy: -153.110 Base-Backbone interact. energy: -0.012 local terms energy: -128.717479 where: bonds (distance) C4'-P energy: -12.046 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -551.801504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.801504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.144120 (E_RNA) where: Base-Base interactions energy: -403.159 where: short stacking energy: -153.245 Base-Backbone interact. energy: -0.034 local terms energy: -148.951071 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -552.702669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.702669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.263018 (E_RNA) where: Base-Base interactions energy: -403.253 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.003 local terms energy: -150.006833 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -526.263077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.263077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.978512 (E_RNA) where: Base-Base interactions energy: -391.808 where: short stacking energy: -148.930 Base-Backbone interact. energy: -0.879 local terms energy: -134.693873 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -488.544293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.544293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.345406 (E_RNA) where: Base-Base interactions energy: -370.311 where: short stacking energy: -133.764 Base-Backbone interact. energy: 0.519 local terms energy: -119.553133 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -605.143764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.143764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.557644 (E_RNA) where: Base-Base interactions energy: -435.519 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.005 local terms energy: -170.033290 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -596.850779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.850779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.180964 (E_RNA) where: Base-Base interactions energy: -428.579 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.157 local terms energy: -168.709710 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -581.489892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.489892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.582055 (E_RNA) where: Base-Base interactions energy: -423.213 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.042 local terms energy: -158.327415 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -573.651753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.651753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.983042 (E_RNA) where: Base-Base interactions energy: -407.558 where: short stacking energy: -158.047 Base-Backbone interact. energy: -0.527 local terms energy: -165.898474 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -48.322 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: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -567.223654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.223654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.541561 (E_RNA) where: Base-Base interactions energy: -414.257 where: short stacking energy: -150.846 Base-Backbone interact. energy: -0.002 local terms energy: -155.479029 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -552.323382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.323382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.832957 (E_RNA) where: Base-Base interactions energy: -406.688 where: short stacking energy: -153.798 Base-Backbone interact. energy: -0.002 local terms energy: -146.143345 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -552.676174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.676174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.091412 (E_RNA) where: Base-Base interactions energy: -415.130 where: short stacking energy: -157.927 Base-Backbone interact. energy: -0.002 local terms energy: -137.959412 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -545.320381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.320381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.986296 (E_RNA) where: Base-Base interactions energy: -408.044 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.001 local terms energy: -138.425360 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -494.392412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.392412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.230416 (E_RNA) where: Base-Base interactions energy: -377.263 where: short stacking energy: -136.547 Base-Backbone interact. energy: 1.678 local terms energy: -121.644683 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -533.505354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.505354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.726964 (E_RNA) where: Base-Base interactions energy: -393.807 where: short stacking energy: -145.804 Base-Backbone interact. energy: -0.652 local terms energy: -139.335688 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -600.626323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.626323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.745910 (E_RNA) where: Base-Base interactions energy: -433.582 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.002 local terms energy: -167.162156 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -50.966 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: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -582.431875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.431875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.694217 (E_RNA) where: Base-Base interactions energy: -425.329 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.001 local terms energy: -157.363993 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -591.996196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.996196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.236864 (E_RNA) where: Base-Base interactions energy: -428.878 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.000 local terms energy: -163.358497 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -48.564 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: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -569.061472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.061472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.320220 (E_RNA) where: Base-Base interactions energy: -418.696 where: short stacking energy: -159.035 Base-Backbone interact. energy: -0.212 local terms energy: -150.412343 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -48.505 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: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -567.877943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.877943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.221449 (E_RNA) where: Base-Base interactions energy: -415.366 where: short stacking energy: -160.258 Base-Backbone interact. energy: -0.001 local terms energy: -152.854200 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -49.879 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: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -570.505788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.505788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.781647 (E_RNA) where: Base-Base interactions energy: -412.062 where: short stacking energy: -157.074 Base-Backbone interact. energy: -0.000 local terms energy: -158.719698 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -552.846542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.846542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.239085 (E_RNA) where: Base-Base interactions energy: -408.587 where: short stacking energy: -151.768 Base-Backbone interact. energy: 1.434 local terms energy: -147.138546 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -543.478274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.478274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.823914 (E_RNA) where: Base-Base interactions energy: -398.862 where: short stacking energy: -147.401 Base-Backbone interact. energy: -0.002 local terms energy: -146.255000 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -494.743154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.743154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.973404 (E_RNA) where: Base-Base interactions energy: -363.808 where: short stacking energy: -138.966 Base-Backbone interact. energy: 1.174 local terms energy: -133.340179 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -543.672183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.672183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.249410 (E_RNA) where: Base-Base interactions energy: -401.969 where: short stacking energy: -149.588 Base-Backbone interact. energy: -0.151 local terms energy: -143.298846 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -595.885326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.885326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.963097 (E_RNA) where: Base-Base interactions energy: -434.564 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.222 local terms energy: -161.177326 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -49.305 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: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -582.398609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.398609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.618775 (E_RNA) where: Base-Base interactions energy: -424.722 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.291 local terms energy: -157.606523 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -48.973 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: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -581.138555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.138555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.756094 (E_RNA) where: Base-Base interactions energy: -421.501 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.042 local terms energy: -160.213592 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -578.329117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.329117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.375601 (E_RNA) where: Base-Base interactions energy: -421.230 where: short stacking energy: -156.986 Base-Backbone interact. energy: -0.043 local terms energy: -157.102772 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -48.529 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: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -569.696200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.696200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.767073 (E_RNA) where: Base-Base interactions energy: -422.113 where: short stacking energy: -158.530 Base-Backbone interact. energy: -0.000 local terms energy: -147.654011 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -555.707388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.707388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.833698 (E_RNA) where: Base-Base interactions energy: -405.089 where: short stacking energy: -150.083 Base-Backbone interact. energy: -0.014 local terms energy: -150.731065 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -49.903 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: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -539.202579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.202579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.536827 (E_RNA) where: Base-Base interactions energy: -400.983 where: short stacking energy: -149.868 Base-Backbone interact. energy: -0.003 local terms energy: -141.035914 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.485 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -546.013924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.013924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.381589 (E_RNA) where: Base-Base interactions energy: -407.424 where: short stacking energy: -160.130 Base-Backbone interact. energy: -0.240 local terms energy: -138.717793 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -49.610 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: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -536.488026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.488026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.816827 (E_RNA) where: Base-Base interactions energy: -393.209 where: short stacking energy: -144.646 Base-Backbone interact. energy: -0.001 local terms energy: -143.606711 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -480.257561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.257561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.376219 (E_RNA) where: Base-Base interactions energy: -346.248 where: short stacking energy: -127.972 Base-Backbone interact. energy: 1.607 local terms energy: -136.735095 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 1.119 (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: 477 Temperature: 0.900000 Total energy: -596.723806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.723806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.811997 (E_RNA) where: Base-Base interactions energy: -430.873 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.002 local terms energy: -166.710844 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -582.127981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.127981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.223535 (E_RNA) where: Base-Base interactions energy: -428.195 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.043 local terms energy: -153.986052 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -49.475 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: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -575.180159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.180159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.276905 (E_RNA) where: Base-Base interactions energy: -431.241 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.002 local terms energy: -144.034086 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -567.175968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.175968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.667400 (E_RNA) where: Base-Base interactions energy: -418.038 where: short stacking energy: -159.258 Base-Backbone interact. energy: -0.063 local terms energy: -149.566347 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -48.832 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: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -575.449499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.449499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.671713 (E_RNA) where: Base-Base interactions energy: -416.323 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.011 local terms energy: -159.337077 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -560.826311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.826311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.114558 (E_RNA) where: Base-Base interactions energy: -416.897 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.292 local terms energy: -143.924912 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -548.797697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.797697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.279029 (E_RNA) where: Base-Base interactions energy: -403.675 where: short stacking energy: -147.884 Base-Backbone interact. energy: -0.003 local terms energy: -148.252408 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.651 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -548.691520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.691520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.218005 (E_RNA) where: Base-Base interactions energy: -412.204 where: short stacking energy: -154.194 Base-Backbone interact. energy: -0.002 local terms energy: -137.565532 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -540.793580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.793580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.155283 (E_RNA) where: Base-Base interactions energy: -406.477 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.001 local terms energy: -134.677302 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -47.561 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: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -480.093817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.093817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.976068 (E_RNA) where: Base-Base interactions energy: -344.937 where: short stacking energy: -132.952 Base-Backbone interact. energy: 0.166 local terms energy: -137.204561 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -588.975418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.975418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.061959 (E_RNA) where: Base-Base interactions energy: -434.479 where: short stacking energy: -168.225 Base-Backbone interact. energy: -0.289 local terms energy: -154.293438 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -588.243191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.243191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.287677 (E_RNA) where: Base-Base interactions energy: -429.912 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.016 local terms energy: -158.372178 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -579.609611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.609611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.049543 (E_RNA) where: Base-Base interactions energy: -426.276 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.000 local terms energy: -153.773253 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -52.321 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: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -576.516540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.516540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.165557 (E_RNA) where: Base-Base interactions energy: -427.419 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.636 local terms energy: -149.110429 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -575.019710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.019710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.647775 (E_RNA) where: Base-Base interactions energy: -416.565 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.000 local terms energy: -159.082300 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -49.270 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: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -567.755872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.755872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.853322 (E_RNA) where: Base-Base interactions energy: -424.542 where: short stacking energy: -159.356 Base-Backbone interact. energy: -0.326 local terms energy: -142.985150 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -47.559 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: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -554.990009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.990009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.553799 (E_RNA) where: Base-Base interactions energy: -408.888 where: short stacking energy: -154.584 Base-Backbone interact. energy: -0.003 local terms energy: -146.662690 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -46.721 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: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -553.204709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.204709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.341598 (E_RNA) where: Base-Base interactions energy: -407.119 where: short stacking energy: -154.624 Base-Backbone interact. energy: -0.166 local terms energy: -146.056200 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -541.545675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.545675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.266283 (E_RNA) where: Base-Base interactions energy: -398.420 where: short stacking energy: -154.934 Base-Backbone interact. energy: 0.147 local terms energy: -143.993326 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -51.225 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: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -479.466393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.466393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.789810 (E_RNA) where: Base-Base interactions energy: -343.326 where: short stacking energy: -119.567 Base-Backbone interact. energy: 0.476 local terms energy: -141.940363 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -599.285465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.285465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.603406 (E_RNA) where: Base-Base interactions energy: -427.325 where: short stacking energy: -161.406 Base-Backbone interact. energy: -0.002 local terms energy: -172.276675 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -589.299779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.299779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.521484 (E_RNA) where: Base-Base interactions energy: -428.343 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.002 local terms energy: -161.176359 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -49.148 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: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -578.556636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.556636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.658996 (E_RNA) where: Base-Base interactions energy: -420.019 where: short stacking energy: -156.738 Base-Backbone interact. energy: -0.002 local terms energy: -158.638455 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -50.993 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: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -582.358875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.358875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.599652 (E_RNA) where: Base-Base interactions energy: -418.741 where: short stacking energy: -157.916 Base-Backbone interact. energy: -0.041 local terms energy: -163.817983 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -48.855 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: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -569.332619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.332619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.576022 (E_RNA) where: Base-Base interactions energy: -422.172 where: short stacking energy: -156.003 Base-Backbone interact. energy: -0.001 local terms energy: -147.402736 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -558.819602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.819602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.382640 (E_RNA) where: Base-Base interactions energy: -411.236 where: short stacking energy: -153.143 Base-Backbone interact. energy: -0.008 local terms energy: -148.138006 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -47.117 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: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -550.547743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.547743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.595507 (E_RNA) where: Base-Base interactions energy: -412.594 where: short stacking energy: -153.493 Base-Backbone interact. energy: -0.027 local terms energy: -137.974370 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -49.134 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: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -537.911278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.911278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.404587 (E_RNA) where: Base-Base interactions energy: -390.274 where: short stacking energy: -146.817 Base-Backbone interact. energy: -0.125 local terms energy: -148.005202 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -48.504 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: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -551.286124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.286124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.914745 (E_RNA) where: Base-Base interactions energy: -399.117 where: short stacking energy: -156.247 Base-Backbone interact. energy: 0.328 local terms energy: -153.125120 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -49.985 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: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -477.212916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.212916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.961463 (E_RNA) where: Base-Base interactions energy: -369.916 where: short stacking energy: -140.156 Base-Backbone interact. energy: 7.212 local terms energy: -116.257332 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -10.755 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -586.400812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.400812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.522573 (E_RNA) where: Base-Base interactions energy: -425.709 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.005 local terms energy: -160.807928 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -592.985819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.985819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.262389 (E_RNA) where: Base-Base interactions energy: -425.053 where: short stacking energy: -165.394 Base-Backbone interact. energy: -0.001 local terms energy: -168.208644 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -53.893 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: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -581.028846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.028846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.224112 (E_RNA) where: Base-Base interactions energy: -416.882 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.001 local terms energy: -164.341421 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -563.465937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.465937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.650775 (E_RNA) where: Base-Base interactions energy: -410.494 where: short stacking energy: -155.445 Base-Backbone interact. energy: -0.013 local terms energy: -154.106380 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -565.881813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.881813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.209651 (E_RNA) where: Base-Base interactions energy: -410.946 where: short stacking energy: -156.158 Base-Backbone interact. energy: 0.161 local terms energy: -155.424142 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -50.300 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: 480 Temperature: 1.150000 Total energy: -560.017671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.017671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.691950 (E_RNA) where: Base-Base interactions energy: -401.821 where: short stacking energy: -150.852 Base-Backbone interact. energy: -0.001 local terms energy: -158.870274 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -554.881630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.881630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.068781 (E_RNA) where: Base-Base interactions energy: -419.205 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.001 local terms energy: -135.862393 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -47.235 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: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -529.324658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.324658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.812839 (E_RNA) where: Base-Base interactions energy: -395.285 where: short stacking energy: -153.116 Base-Backbone interact. energy: -0.033 local terms energy: -134.803417 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -545.290009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.290009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.623714 (E_RNA) where: Base-Base interactions energy: -397.615 where: short stacking energy: -150.766 Base-Backbone interact. energy: -0.281 local terms energy: -147.936327 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -498.941591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.941591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.155982 (E_RNA) where: Base-Base interactions energy: -371.346 where: short stacking energy: -130.147 Base-Backbone interact. energy: 1.875 local terms energy: -130.684442 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -37.938 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: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -591.237276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.237276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.303261 (E_RNA) where: Base-Base interactions energy: -436.280 where: short stacking energy: -166.605 Base-Backbone interact. energy: -0.045 local terms energy: -154.978237 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -49.747 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: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -587.259456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.259456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.415271 (E_RNA) where: Base-Base interactions energy: -432.435 where: short stacking energy: -164.002 Base-Backbone interact. energy: -0.000 local terms energy: -154.980091 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -590.299244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.299244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.385492 (E_RNA) where: Base-Base interactions energy: -429.904 where: short stacking energy: -163.794 Base-Backbone interact. energy: -0.001 local terms energy: -160.480134 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -573.316576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.316576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.972885 (E_RNA) where: Base-Base interactions energy: -417.352 where: short stacking energy: -158.186 Base-Backbone interact. energy: -0.004 local terms energy: -156.616927 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -49.467 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: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -554.202866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.202866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.475021 (E_RNA) where: Base-Base interactions energy: -405.227 where: short stacking energy: -151.196 Base-Backbone interact. energy: 0.349 local terms energy: -150.374169 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -562.592141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.592141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.071525 (E_RNA) where: Base-Base interactions energy: -405.690 where: short stacking energy: -152.865 Base-Backbone interact. energy: -0.004 local terms energy: -157.782358 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -553.344062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.344062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.730747 (E_RNA) where: Base-Base interactions energy: -406.939 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.003 local terms energy: -146.789634 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -47.882 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: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -539.646450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.646450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.052797 (E_RNA) where: Base-Base interactions energy: -405.767 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.013 local terms energy: -136.699479 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.427 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -526.624317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.624317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.504894 (E_RNA) where: Base-Base interactions energy: -376.686 where: short stacking energy: -147.680 Base-Backbone interact. energy: -0.008 local terms energy: -150.811332 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -45.055 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -471.907283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.907283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.230300 (E_RNA) where: Base-Base interactions energy: -360.943 where: short stacking energy: -138.177 Base-Backbone interact. energy: -0.674 local terms energy: -111.613232 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -594.865946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.865946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.127564 (E_RNA) where: Base-Base interactions energy: -423.665 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.003 local terms energy: -171.460041 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -593.014083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.014083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.264452 (E_RNA) where: Base-Base interactions energy: -434.655 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.000 local terms energy: -158.609403 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -51.366 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: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -581.893834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.893834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.096747 (E_RNA) where: Base-Base interactions energy: -420.343 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.005 local terms energy: -161.749619 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -49.940 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: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -578.051703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.051703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.397365 (E_RNA) where: Base-Base interactions energy: -425.440 where: short stacking energy: -158.438 Base-Backbone interact. energy: -0.000 local terms energy: -152.957389 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -49.505 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: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -578.028836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.028836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.179794 (E_RNA) where: Base-Base interactions energy: -422.034 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.004 local terms energy: -156.141302 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -555.892750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.892750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.104760 (E_RNA) where: Base-Base interactions energy: -404.091 where: short stacking energy: -151.663 Base-Backbone interact. energy: -0.001 local terms energy: -152.363197 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -553.687590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.687590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.209524 (E_RNA) where: Base-Base interactions energy: -406.728 where: short stacking energy: -152.240 Base-Backbone interact. energy: -0.307 local terms energy: -147.174481 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -44.838 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: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -551.224062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.224062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.312158 (E_RNA) where: Base-Base interactions energy: -406.718 where: short stacking energy: -148.323 Base-Backbone interact. energy: -0.010 local terms energy: -145.085504 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -520.338971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.338971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.918229 (E_RNA) where: Base-Base interactions energy: -389.590 where: short stacking energy: -147.555 Base-Backbone interact. energy: -0.012 local terms energy: -131.641038 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -44.592 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -477.589332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.589332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.980190 (E_RNA) where: Base-Base interactions energy: -352.607 where: short stacking energy: -127.733 Base-Backbone interact. energy: -0.756 local terms energy: -129.617233 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -604.593073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.593073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.635135 (E_RNA) where: Base-Base interactions energy: -435.469 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.001 local terms energy: -169.165430 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.444 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: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -585.391024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.391024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.330977 (E_RNA) where: Base-Base interactions energy: -423.953 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.000 local terms energy: -162.377315 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -575.408458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.408458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.718979 (E_RNA) where: Base-Base interactions energy: -426.882 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.002 local terms energy: -148.834971 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -586.615623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.615623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.839217 (E_RNA) where: Base-Base interactions energy: -424.865 where: short stacking energy: -161.490 Base-Backbone interact. energy: -0.013 local terms energy: -162.334971 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -578.490798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.490798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.816754 (E_RNA) where: Base-Base interactions energy: -424.216 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.000 local terms energy: -154.600703 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -49.625 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: 483 Temperature: 1.150000 Total energy: -560.675244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.675244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.033892 (E_RNA) where: Base-Base interactions energy: -404.290 where: short stacking energy: -148.599 Base-Backbone interact. energy: -0.002 local terms energy: -156.741103 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -49.089 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: 483 Temperature: 1.200000 Total energy: -555.214367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.214367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.855017 (E_RNA) where: Base-Base interactions energy: -405.574 where: short stacking energy: -154.989 Base-Backbone interact. energy: -0.002 local terms energy: -152.192368 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.914 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -538.469005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.469005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.132231 (E_RNA) where: Base-Base interactions energy: -399.566 where: short stacking energy: -155.956 Base-Backbone interact. energy: -0.002 local terms energy: -139.564614 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -49.872 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: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -504.735801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.735801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.400623 (E_RNA) where: Base-Base interactions energy: -385.190 where: short stacking energy: -140.426 Base-Backbone interact. energy: -0.313 local terms energy: -122.332355 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.435 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -467.476115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.476115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.753044 (E_RNA) where: Base-Base interactions energy: -354.103 where: short stacking energy: -125.226 Base-Backbone interact. energy: 1.558 local terms energy: -117.208414 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 2.277 (S_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: 484 Temperature: 0.900000 Total energy: -597.482684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.482684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.896050 (E_RNA) where: Base-Base interactions energy: -432.332 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.238 local terms energy: -165.677591 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -588.650090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.650090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.711351 (E_RNA) where: Base-Base interactions energy: -429.606 where: short stacking energy: -165.734 Base-Backbone interact. energy: -0.001 local terms energy: -159.105232 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -50.134 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: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -570.127526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.127526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.872697 (E_RNA) where: Base-Base interactions energy: -417.451 where: short stacking energy: -159.313 Base-Backbone interact. energy: -0.001 local terms energy: -153.421277 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -48.073 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: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -572.844415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.844415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.255023 (E_RNA) where: Base-Base interactions energy: -419.579 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.000 local terms energy: -153.676103 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -48.575 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: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -573.131592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.131592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.392856 (E_RNA) where: Base-Base interactions energy: -410.195 where: short stacking energy: -159.287 Base-Backbone interact. energy: -0.003 local terms energy: -163.194783 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -52.354 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: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -560.476945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.476945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.272407 (E_RNA) where: Base-Base interactions energy: -404.381 where: short stacking energy: -157.308 Base-Backbone interact. energy: -0.126 local terms energy: -156.765734 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -48.909 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: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -562.723440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.723440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.065070 (E_RNA) where: Base-Base interactions energy: -414.059 where: short stacking energy: -156.631 Base-Backbone interact. energy: -0.001 local terms energy: -149.005196 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -48.875 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: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -539.929049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.929049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.221320 (E_RNA) where: Base-Base interactions energy: -400.190 where: short stacking energy: -151.303 Base-Backbone interact. energy: -0.043 local terms energy: -140.022178 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -507.027152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.027152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.466940 (E_RNA) where: Base-Base interactions energy: -385.157 where: short stacking energy: -144.967 Base-Backbone interact. energy: -0.007 local terms energy: -123.881503 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -466.949639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.949639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.407876 (E_RNA) where: Base-Base interactions energy: -339.278 where: short stacking energy: -126.426 Base-Backbone interact. energy: 1.201 local terms energy: -131.330616 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -597.103314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.103314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.297348 (E_RNA) where: Base-Base interactions energy: -433.040 where: short stacking energy: -160.718 Base-Backbone interact. energy: -0.122 local terms energy: -164.135522 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -49.491 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: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -585.563218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.563218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.927167 (E_RNA) where: Base-Base interactions energy: -420.309 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.004 local terms energy: -165.614849 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -582.446123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.446123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.158293 (E_RNA) where: Base-Base interactions energy: -416.467 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.004 local terms energy: -166.686982 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -52.423 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: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -580.675139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.675139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.137494 (E_RNA) where: Base-Base interactions energy: -423.241 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.004 local terms energy: -157.892263 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -52.896 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -571.408313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.408313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.228110 (E_RNA) where: Base-Base interactions energy: -417.630 where: short stacking energy: -160.263 Base-Backbone interact. energy: -0.239 local terms energy: -154.358384 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -560.661411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.661411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.244683 (E_RNA) where: Base-Base interactions energy: -411.410 where: short stacking energy: -157.998 Base-Backbone interact. energy: -0.001 local terms energy: -149.833975 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -49.603 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: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -555.445691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.445691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.658587 (E_RNA) where: Base-Base interactions energy: -408.045 where: short stacking energy: -156.494 Base-Backbone interact. energy: -0.001 local terms energy: -147.612438 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -46.793 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: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -554.952351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.952351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.999388 (E_RNA) where: Base-Base interactions energy: -406.647 where: short stacking energy: -152.901 Base-Backbone interact. energy: -0.243 local terms energy: -148.372886 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -538.537812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.537812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.287303 (E_RNA) where: Base-Base interactions energy: -398.680 where: short stacking energy: -152.239 Base-Backbone interact. energy: -0.000 local terms energy: -140.607403 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -43.848 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: 10, replica: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -467.898102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.898102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.285340 (E_RNA) where: Base-Base interactions energy: -339.420 where: short stacking energy: -130.363 Base-Backbone interact. energy: 2.087 local terms energy: -134.951528 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -601.518718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.518718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.726997 (E_RNA) where: Base-Base interactions energy: -430.076 where: short stacking energy: -163.283 Base-Backbone interact. energy: -0.004 local terms energy: -171.647266 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -599.490398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.490398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.622790 (E_RNA) where: Base-Base interactions energy: -434.183 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.360 local terms energy: -165.079836 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -51.707 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: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -587.968003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.968003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.275035 (E_RNA) where: Base-Base interactions energy: -424.030 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.001 local terms energy: -164.244383 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -578.420873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.420873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.626177 (E_RNA) where: Base-Base interactions energy: -422.617 where: short stacking energy: -160.897 Base-Backbone interact. energy: -0.011 local terms energy: -155.997759 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -566.449904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.449904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.846211 (E_RNA) where: Base-Base interactions energy: -406.547 where: short stacking energy: -156.291 Base-Backbone interact. energy: -0.002 local terms energy: -160.297327 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -569.074265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.074265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.125002 (E_RNA) where: Base-Base interactions energy: -412.443 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.001 local terms energy: -156.681129 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -548.535476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.535476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.980269 (E_RNA) where: Base-Base interactions energy: -413.955 where: short stacking energy: -155.733 Base-Backbone interact. energy: -0.001 local terms energy: -135.561017 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.445 (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: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -530.822853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.822853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.076517 (E_RNA) where: Base-Base interactions energy: -397.686 where: short stacking energy: -147.471 Base-Backbone interact. energy: 0.083 local terms energy: -134.058170 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -540.792996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.792996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.241772 (E_RNA) where: Base-Base interactions energy: -389.045 where: short stacking energy: -144.357 Base-Backbone interact. energy: -0.001 local terms energy: -152.195532 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -49.634 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: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -485.892527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.892527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.053481 (E_RNA) where: Base-Base interactions energy: -356.557 where: short stacking energy: -128.816 Base-Backbone interact. energy: 2.509 local terms energy: -136.055679 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 4.161 (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: 487 Temperature: 0.900000 Total energy: -601.957673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.957673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.170664 (E_RNA) where: Base-Base interactions energy: -432.743 where: short stacking energy: -165.528 Base-Backbone interact. energy: -0.001 local terms energy: -169.426693 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -52.388 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: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -592.757509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.757509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.845595 (E_RNA) where: Base-Base interactions energy: -431.710 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.002 local terms energy: -161.538704 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -586.261847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.261847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.825962 (E_RNA) where: Base-Base interactions energy: -426.588 where: short stacking energy: -162.647 Base-Backbone interact. energy: -0.002 local terms energy: -160.236434 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -50.811 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: 4, replica: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -579.720074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.720074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.737392 (E_RNA) where: Base-Base interactions energy: -425.165 where: short stacking energy: -160.273 Base-Backbone interact. energy: -0.001 local terms energy: -154.572025 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -581.931838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.931838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.249689 (E_RNA) where: Base-Base interactions energy: -423.263 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.122 local terms energy: -158.864648 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -561.174394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.174394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.952941 (E_RNA) where: Base-Base interactions energy: -412.781 where: short stacking energy: -160.019 Base-Backbone interact. energy: -0.052 local terms energy: -149.120542 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -552.391781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.391781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.965533 (E_RNA) where: Base-Base interactions energy: -414.904 where: short stacking energy: -160.116 Base-Backbone interact. energy: -0.000 local terms energy: -138.060630 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -47.040 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: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -544.942541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.942541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.372810 (E_RNA) where: Base-Base interactions energy: -394.940 where: short stacking energy: -149.598 Base-Backbone interact. energy: 0.005 local terms energy: -150.437587 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -523.448311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.448311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.834285 (E_RNA) where: Base-Base interactions energy: -386.322 where: short stacking energy: -148.453 Base-Backbone interact. energy: 0.570 local terms energy: -138.082385 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -48.341 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: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -475.941071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.941071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.211940 (E_RNA) where: Base-Base interactions energy: -358.738 where: short stacking energy: -131.997 Base-Backbone interact. energy: 0.728 local terms energy: -119.830933 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -608.576098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.576098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.639875 (E_RNA) where: Base-Base interactions energy: -438.791 where: short stacking energy: -166.226 Base-Backbone interact. energy: -0.000 local terms energy: -170.611972 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -588.275275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.275275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.402490 (E_RNA) where: Base-Base interactions energy: -430.047 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.009 local terms energy: -158.346682 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -573.361001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.361001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.618285 (E_RNA) where: Base-Base interactions energy: -416.114 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.001 local terms energy: -157.502598 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -48.458 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: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -583.574787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.574787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.838551 (E_RNA) where: Base-Base interactions energy: -421.346 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.042 local terms energy: -162.450970 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -50.933 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: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -571.966927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.966927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.544700 (E_RNA) where: Base-Base interactions energy: -421.288 where: short stacking energy: -162.240 Base-Backbone interact. energy: -0.575 local terms energy: -150.681588 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -51.569 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: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -569.360480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.360480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.387954 (E_RNA) where: Base-Base interactions energy: -410.525 where: short stacking energy: -156.588 Base-Backbone interact. energy: -0.000 local terms energy: -158.862175 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -550.500418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.500418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.986035 (E_RNA) where: Base-Base interactions energy: -400.233 where: short stacking energy: -150.463 Base-Backbone interact. energy: -0.003 local terms energy: -150.750696 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -531.224386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.224386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.501188 (E_RNA) where: Base-Base interactions energy: -396.374 where: short stacking energy: -147.556 Base-Backbone interact. energy: -0.001 local terms energy: -137.168570 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.043 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -530.943652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.943652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.363521 (E_RNA) where: Base-Base interactions energy: -399.487 where: short stacking energy: -148.481 Base-Backbone interact. energy: -0.018 local terms energy: -131.858664 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -48.067 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: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -476.266001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.266001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.470835 (E_RNA) where: Base-Base interactions energy: -350.119 where: short stacking energy: -135.234 Base-Backbone interact. energy: -0.315 local terms energy: -127.922950 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -594.585430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.585430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.753810 (E_RNA) where: Base-Base interactions energy: -433.639 where: short stacking energy: -162.226 Base-Backbone interact. energy: -0.001 local terms energy: -161.113680 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -49.892 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: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -593.657464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.657464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.681565 (E_RNA) where: Base-Base interactions energy: -434.939 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.004 local terms energy: -158.738476 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -580.437218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.437218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.572680 (E_RNA) where: Base-Base interactions energy: -416.554 where: short stacking energy: -151.703 Base-Backbone interact. energy: -0.041 local terms energy: -163.977472 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -52.633 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: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -568.692790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.692790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.852439 (E_RNA) where: Base-Base interactions energy: -414.994 where: short stacking energy: -154.823 Base-Backbone interact. energy: -0.001 local terms energy: -153.857504 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -48.799 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: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -571.477749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.477749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.678429 (E_RNA) where: Base-Base interactions energy: -410.837 where: short stacking energy: -149.276 Base-Backbone interact. energy: 0.358 local terms energy: -161.199801 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -571.536951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.536951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.925193 (E_RNA) where: Base-Base interactions energy: -418.585 where: short stacking energy: -155.186 Base-Backbone interact. energy: -0.000 local terms energy: -154.775230 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -560.957929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.957929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.328763 (E_RNA) where: Base-Base interactions energy: -405.075 where: short stacking energy: -153.246 Base-Backbone interact. energy: -0.003 local terms energy: -156.251582 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -50.573 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: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -525.578049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.578049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.119881 (E_RNA) where: Base-Base interactions energy: -394.593 where: short stacking energy: -150.749 Base-Backbone interact. energy: 0.651 local terms energy: -134.959887 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.782 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -533.893383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.893383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.522345 (E_RNA) where: Base-Base interactions energy: -395.604 where: short stacking energy: -150.721 Base-Backbone interact. energy: -0.002 local terms energy: -139.309580 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -496.258043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.258043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.239955 (E_RNA) where: Base-Base interactions energy: -371.223 where: short stacking energy: -134.218 Base-Backbone interact. energy: 2.059 local terms energy: -128.820152 where: bonds (distance) C4'-P energy: -11.699 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -600.203995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.203995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.416919 (E_RNA) where: Base-Base interactions energy: -435.670 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.000 local terms energy: -164.746385 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -52.280 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: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -594.588554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.588554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.870117 (E_RNA) where: Base-Base interactions energy: -429.085 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.124 local terms energy: -165.660796 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -584.598068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.598068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.068124 (E_RNA) where: Base-Base interactions energy: -427.151 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.000 local terms energy: -157.917020 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -51.743 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: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -574.318339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.318339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.533728 (E_RNA) where: Base-Base interactions energy: -420.683 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.123 local terms energy: -153.728361 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -572.455880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.455880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.446639 (E_RNA) where: Base-Base interactions energy: -416.194 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.173 local terms energy: -157.079734 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -51.873 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -574.686723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.686723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.863491 (E_RNA) where: Base-Base interactions energy: -419.675 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.001 local terms energy: -155.186931 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -53.032 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -565.839903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.839903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.969832 (E_RNA) where: Base-Base interactions energy: -415.171 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.292 local terms energy: -150.507677 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -537.726224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.726224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.067666 (E_RNA) where: Base-Base interactions energy: -399.783 where: short stacking energy: -152.494 Base-Backbone interact. energy: 1.752 local terms energy: -140.854659 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -537.900850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.900850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.058432 (E_RNA) where: Base-Base interactions energy: -410.350 where: short stacking energy: -155.714 Base-Backbone interact. energy: -0.003 local terms energy: -131.717332 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -466.571370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.571370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.941186 (E_RNA) where: Base-Base interactions energy: -347.909 where: short stacking energy: -131.229 Base-Backbone interact. energy: 3.854 local terms energy: -130.885485 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 8.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -586.240361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.240361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.274700 (E_RNA) where: Base-Base interactions energy: -432.458 where: short stacking energy: -164.234 Base-Backbone interact. energy: -0.163 local terms energy: -153.653155 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -596.784915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.784915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.941825 (E_RNA) where: Base-Base interactions energy: -430.887 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.172 local terms energy: -165.882922 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -50.158 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: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -589.390541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.390541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.710715 (E_RNA) where: Base-Base interactions energy: -428.550 where: short stacking energy: -166.701 Base-Backbone interact. energy: -0.002 local terms energy: -161.491871 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -578.425026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.425026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.610639 (E_RNA) where: Base-Base interactions energy: -410.110 where: short stacking energy: -152.449 Base-Backbone interact. energy: -0.001 local terms energy: -168.500400 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -51.343 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: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -575.561308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.561308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.830667 (E_RNA) where: Base-Base interactions energy: -418.568 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.001 local terms energy: -157.262231 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -564.024166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.024166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.377141 (E_RNA) where: Base-Base interactions energy: -416.459 where: short stacking energy: -157.522 Base-Backbone interact. energy: -0.280 local terms energy: -147.638771 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -50.798 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: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -558.454439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.454439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.018580 (E_RNA) where: Base-Base interactions energy: -410.878 where: short stacking energy: -159.348 Base-Backbone interact. energy: -0.021 local terms energy: -148.118966 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -50.708 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: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -541.112700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.112700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.781049 (E_RNA) where: Base-Base interactions energy: -401.058 where: short stacking energy: -151.842 Base-Backbone interact. energy: -0.128 local terms energy: -140.595355 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -527.534150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.534150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.822695 (E_RNA) where: Base-Base interactions energy: -384.032 where: short stacking energy: -145.072 Base-Backbone interact. energy: -0.020 local terms energy: -143.770224 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -469.800540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.800540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.083754 (E_RNA) where: Base-Base interactions energy: -335.744 where: short stacking energy: -126.174 Base-Backbone interact. energy: -0.417 local terms energy: -138.922848 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -605.408985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.408985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.539732 (E_RNA) where: Base-Base interactions energy: -440.066 where: short stacking energy: -164.937 Base-Backbone interact. energy: -0.122 local terms energy: -165.351767 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -587.366882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.366882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.764787 (E_RNA) where: Base-Base interactions energy: -429.640 where: short stacking energy: -162.469 Base-Backbone interact. energy: -0.001 local terms energy: -158.123542 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -50.060 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: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -580.700124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.700124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.831680 (E_RNA) where: Base-Base interactions energy: -426.333 where: short stacking energy: -165.606 Base-Backbone interact. energy: -0.043 local terms energy: -154.455183 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -49.081 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: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -581.955107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.955107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.256899 (E_RNA) where: Base-Base interactions energy: -420.494 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.001 local terms energy: -161.761934 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -50.043 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: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -575.620862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.620862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.928435 (E_RNA) where: Base-Base interactions energy: -420.130 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.002 local terms energy: -155.796768 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -554.092288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.092288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.617241 (E_RNA) where: Base-Base interactions energy: -403.174 where: short stacking energy: -151.203 Base-Backbone interact. energy: -0.002 local terms energy: -151.440942 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -559.661222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.661222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.842403 (E_RNA) where: Base-Base interactions energy: -415.457 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.157 local terms energy: -144.229257 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -44.199 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: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -548.099500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.099500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.197088 (E_RNA) where: Base-Base interactions energy: -399.165 where: short stacking energy: -149.310 Base-Backbone interact. energy: -0.003 local terms energy: -149.029039 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -45.641 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: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -529.566554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.566554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.923698 (E_RNA) where: Base-Base interactions energy: -391.363 where: short stacking energy: -147.271 Base-Backbone interact. energy: 1.388 local terms energy: -139.948494 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -50.923 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: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -476.003916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.003916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.358365 (E_RNA) where: Base-Base interactions energy: -368.143 where: short stacking energy: -141.540 Base-Backbone interact. energy: -0.030 local terms energy: -109.185801 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -599.821913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.821913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.116268 (E_RNA) where: Base-Base interactions energy: -420.208 where: short stacking energy: -161.482 Base-Backbone interact. energy: -0.001 local terms energy: -179.906843 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -593.903523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.903523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.275756 (E_RNA) where: Base-Base interactions energy: -428.867 where: short stacking energy: -162.721 Base-Backbone interact. energy: -0.000 local terms energy: -165.408648 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -51.721 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: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -579.810050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.810050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.826335 (E_RNA) where: Base-Base interactions energy: -422.314 where: short stacking energy: -156.641 Base-Backbone interact. energy: -0.003 local terms energy: -157.508739 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -578.233825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.233825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.741130 (E_RNA) where: Base-Base interactions energy: -418.683 where: short stacking energy: -164.487 Base-Backbone interact. energy: -0.008 local terms energy: -160.050837 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -48.226 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: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -581.930853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.930853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.167212 (E_RNA) where: Base-Base interactions energy: -422.898 where: short stacking energy: -157.491 Base-Backbone interact. energy: -0.169 local terms energy: -159.100734 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -50.937 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: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -556.763480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.763480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.311185 (E_RNA) where: Base-Base interactions energy: -406.028 where: short stacking energy: -154.317 Base-Backbone interact. energy: -0.217 local terms energy: -151.066652 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -555.931270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.931270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.339069 (E_RNA) where: Base-Base interactions energy: -410.257 where: short stacking energy: -158.109 Base-Backbone interact. energy: -0.591 local terms energy: -145.490489 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -537.298592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.298592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.542705 (E_RNA) where: Base-Base interactions energy: -395.707 where: short stacking energy: -147.811 Base-Backbone interact. energy: -0.023 local terms energy: -142.952221 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -540.353444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.353444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.673713 (E_RNA) where: Base-Base interactions energy: -399.162 where: short stacking energy: -149.852 Base-Backbone interact. energy: -0.003 local terms energy: -141.508572 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -466.607800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.607800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.206125 (E_RNA) where: Base-Base interactions energy: -342.730 where: short stacking energy: -129.660 Base-Backbone interact. energy: 0.749 local terms energy: -130.224364 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 5.598 (S_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: 494 Temperature: 0.900000 Total energy: -600.449436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.449436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.848216 (E_RNA) where: Base-Base interactions energy: -432.656 where: short stacking energy: -165.272 Base-Backbone interact. energy: -0.292 local terms energy: -167.900678 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -587.924731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.924731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.323667 (E_RNA) where: Base-Base interactions energy: -428.083 where: short stacking energy: -168.675 Base-Backbone interact. energy: -0.005 local terms energy: -160.235294 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -49.204 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: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -588.341016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.341016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.853729 (E_RNA) where: Base-Base interactions energy: -423.254 where: short stacking energy: -161.590 Base-Backbone interact. energy: -0.003 local terms energy: -165.597214 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -562.548886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.548886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.085231 (E_RNA) where: Base-Base interactions energy: -417.174 where: short stacking energy: -161.051 Base-Backbone interact. energy: -0.002 local terms energy: -146.475072 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -571.553607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.553607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.637811 (E_RNA) where: Base-Base interactions energy: -413.308 where: short stacking energy: -154.050 Base-Backbone interact. energy: -0.001 local terms energy: -158.328893 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -561.121142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.121142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.391098 (E_RNA) where: Base-Base interactions energy: -405.323 where: short stacking energy: -154.283 Base-Backbone interact. energy: -0.010 local terms energy: -156.058224 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -554.755683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.755683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.966327 (E_RNA) where: Base-Base interactions energy: -406.773 where: short stacking energy: -152.131 Base-Backbone interact. energy: -0.251 local terms energy: -147.942894 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -49.346 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: 494 Temperature: 1.250000 Total energy: -546.727836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.727836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.040247 (E_RNA) where: Base-Base interactions energy: -401.312 where: short stacking energy: -149.676 Base-Backbone interact. energy: -0.003 local terms energy: -145.725896 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -536.366116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.366116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.297943 (E_RNA) where: Base-Base interactions energy: -398.021 where: short stacking energy: -150.551 Base-Backbone interact. energy: -0.005 local terms energy: -139.406420 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -486.273634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.273634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.245581 (E_RNA) where: Base-Base interactions energy: -362.732 where: short stacking energy: -125.757 Base-Backbone interact. energy: 2.401 local terms energy: -127.913921 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -596.711816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.711816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.788477 (E_RNA) where: Base-Base interactions energy: -431.709 where: short stacking energy: -162.183 Base-Backbone interact. energy: 0.902 local terms energy: -165.981933 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -48.625 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: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -590.760841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.760841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.596071 (E_RNA) where: Base-Base interactions energy: -426.092 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.000 local terms energy: -165.503843 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -586.140402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.140402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.495484 (E_RNA) where: Base-Base interactions energy: -423.629 where: short stacking energy: -168.429 Base-Backbone interact. energy: -0.003 local terms energy: -162.863553 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -581.115419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.115419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.215305 (E_RNA) where: Base-Base interactions energy: -424.173 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.211 local terms energy: -156.831606 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -48.380 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: 495 Temperature: 1.100000 Total energy: -565.253229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.253229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.528394 (E_RNA) where: Base-Base interactions energy: -415.731 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.003 local terms energy: -149.794496 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -47.810 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: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -555.221503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.221503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.520095 (E_RNA) where: Base-Base interactions energy: -406.919 where: short stacking energy: -151.671 Base-Backbone interact. energy: -0.161 local terms energy: -148.620032 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -557.791947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.791947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.846762 (E_RNA) where: Base-Base interactions energy: -409.986 where: short stacking energy: -153.682 Base-Backbone interact. energy: -0.011 local terms energy: -147.849108 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -541.095501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.095501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.369327 (E_RNA) where: Base-Base interactions energy: -410.228 where: short stacking energy: -152.829 Base-Backbone interact. energy: -0.293 local terms energy: -130.848117 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -535.094843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.094843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.314167 (E_RNA) where: Base-Base interactions energy: -404.474 where: short stacking energy: -152.049 Base-Backbone interact. energy: -0.003 local terms energy: -130.836648 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -48.738 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: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -470.218820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.218820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.351581 (E_RNA) where: Base-Base interactions energy: -354.580 where: short stacking energy: -125.572 Base-Backbone interact. energy: 1.158 local terms energy: -119.717312 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.788 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -593.149277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.149277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.273281 (E_RNA) where: Base-Base interactions energy: -430.738 where: short stacking energy: -162.999 Base-Backbone interact. energy: -0.046 local terms energy: -162.489734 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -593.629128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.629128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.892207 (E_RNA) where: Base-Base interactions energy: -431.912 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.000 local terms energy: -161.979545 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -585.397098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.397098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.605510 (E_RNA) where: Base-Base interactions energy: -429.718 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.284 local terms energy: -155.602568 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -573.716641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.716641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.981431 (E_RNA) where: Base-Base interactions energy: -423.416 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.001 local terms energy: -150.564625 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -566.796755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.796755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.573305 (E_RNA) where: Base-Base interactions energy: -412.060 where: short stacking energy: -154.412 Base-Backbone interact. energy: -0.160 local terms energy: -155.353627 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -49.050 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: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -564.873195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.873195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.553194 (E_RNA) where: Base-Base interactions energy: -412.018 where: short stacking energy: -157.336 Base-Backbone interact. energy: -0.122 local terms energy: -153.839112 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -551.210640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.210640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.620700 (E_RNA) where: Base-Base interactions energy: -410.753 where: short stacking energy: -154.855 Base-Backbone interact. energy: -0.002 local terms energy: -141.186619 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.410 (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: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -547.566076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.566076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.183373 (E_RNA) where: Base-Base interactions energy: -408.566 where: short stacking energy: -159.615 Base-Backbone interact. energy: -0.001 local terms energy: -139.616904 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -484.134281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.134281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.873688 (E_RNA) where: Base-Base interactions energy: -362.253 where: short stacking energy: -135.571 Base-Backbone interact. energy: -0.700 local terms energy: -124.920737 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -524.579320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.579320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.082008 (E_RNA) where: Base-Base interactions energy: -384.296 where: short stacking energy: -139.459 Base-Backbone interact. energy: -0.997 local terms energy: -139.789094 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -14.133 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -47.045 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: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -585.219998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.219998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.553894 (E_RNA) where: Base-Base interactions energy: -434.650 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.003 local terms energy: -151.182297 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -598.598867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.598867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.676118 (E_RNA) where: Base-Base interactions energy: -432.427 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.240 local terms energy: -166.009316 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -50.047 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: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -587.378124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.378124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.583360 (E_RNA) where: Base-Base interactions energy: -421.185 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.214 local terms energy: -166.183612 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -564.944922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.944922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.187218 (E_RNA) where: Base-Base interactions energy: -409.308 where: short stacking energy: -150.987 Base-Backbone interact. energy: -0.002 local terms energy: -155.877061 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -47.397 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: 497 Temperature: 1.100000 Total energy: -562.209455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.209455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.628830 (E_RNA) where: Base-Base interactions energy: -415.281 where: short stacking energy: -158.978 Base-Backbone interact. energy: -0.200 local terms energy: -147.148581 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -559.632801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.632801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.968289 (E_RNA) where: Base-Base interactions energy: -404.439 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.002 local terms energy: -156.220300 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -550.290666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.290666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.870871 (E_RNA) where: Base-Base interactions energy: -408.177 where: short stacking energy: -153.696 Base-Backbone interact. energy: -0.001 local terms energy: -142.692869 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -549.307146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.307146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.783047 (E_RNA) where: Base-Base interactions energy: -409.029 where: short stacking energy: -153.739 Base-Backbone interact. energy: -0.174 local terms energy: -140.579600 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -47.058 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: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -494.663473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.663473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.341453 (E_RNA) where: Base-Base interactions energy: -371.428 where: short stacking energy: -144.389 Base-Backbone interact. energy: 2.333 local terms energy: -127.246339 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -39.245 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: 10, replica: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -520.443531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.443531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.589671 (E_RNA) where: Base-Base interactions energy: -373.170 where: short stacking energy: -132.893 Base-Backbone interact. energy: -0.001 local terms energy: -148.139229 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -597.818638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.818638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.944206 (E_RNA) where: Base-Base interactions energy: -438.686 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.002 local terms energy: -159.256768 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -581.860624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.860624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.996625 (E_RNA) where: Base-Base interactions energy: -426.546 where: short stacking energy: -161.070 Base-Backbone interact. energy: -0.001 local terms energy: -155.941074 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -590.872874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.872874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.371531 (E_RNA) where: Base-Base interactions energy: -428.681 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.001 local terms energy: -162.688843 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -50.874 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: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -580.389139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.389139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.729800 (E_RNA) where: Base-Base interactions energy: -421.664 where: short stacking energy: -159.714 Base-Backbone interact. energy: -0.002 local terms energy: -159.063250 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -570.517503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.517503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.650423 (E_RNA) where: Base-Base interactions energy: -417.444 where: short stacking energy: -154.140 Base-Backbone interact. energy: -0.001 local terms energy: -154.429976 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -560.388012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.388012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.527724 (E_RNA) where: Base-Base interactions energy: -417.998 where: short stacking energy: -157.329 Base-Backbone interact. energy: -0.002 local terms energy: -142.527246 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -49.810 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: 498 Temperature: 1.200000 Total energy: -548.007294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.007294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.422347 (E_RNA) where: Base-Base interactions energy: -411.572 where: short stacking energy: -153.609 Base-Backbone interact. energy: -0.001 local terms energy: -138.216584 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -545.221990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.221990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.466508 (E_RNA) where: Base-Base interactions energy: -404.926 where: short stacking energy: -157.157 Base-Backbone interact. energy: -0.142 local terms energy: -140.399286 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -525.535804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.535804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.202172 (E_RNA) where: Base-Base interactions energy: -383.861 where: short stacking energy: -140.414 Base-Backbone interact. energy: -0.004 local terms energy: -142.337504 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -44.770 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: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -484.735598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.735598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.164643 (E_RNA) where: Base-Base interactions energy: -356.397 where: short stacking energy: -135.177 Base-Backbone interact. energy: 2.384 local terms energy: -134.151524 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -594.743129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.743129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.953029 (E_RNA) where: Base-Base interactions energy: -433.346 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.000 local terms energy: -161.607036 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -52.998 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: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -584.054779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.054779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.268912 (E_RNA) where: Base-Base interactions energy: -423.953 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.001 local terms energy: -160.646623 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -576.598893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.598893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.667530 (E_RNA) where: Base-Base interactions energy: -424.398 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.011 local terms energy: -152.258191 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -50.470 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: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -580.765225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.765225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.025240 (E_RNA) where: Base-Base interactions energy: -419.342 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.023 local terms energy: -161.697854 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -576.883100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.883100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.309303 (E_RNA) where: Base-Base interactions energy: -419.429 where: short stacking energy: -153.269 Base-Backbone interact. energy: -0.001 local terms energy: -158.610009 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -564.451650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.451650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.576377 (E_RNA) where: Base-Base interactions energy: -418.625 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.005 local terms energy: -145.946278 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -51.309 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: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -555.844567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.844567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.420955 (E_RNA) where: Base-Base interactions energy: -407.800 where: short stacking energy: -157.207 Base-Backbone interact. energy: -0.006 local terms energy: -148.614821 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -541.583031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.583031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.937890 (E_RNA) where: Base-Base interactions energy: -397.813 where: short stacking energy: -149.684 Base-Backbone interact. energy: -0.002 local terms energy: -144.122934 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -538.790219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.790219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.098084 (E_RNA) where: Base-Base interactions energy: -395.982 where: short stacking energy: -145.084 Base-Backbone interact. energy: -0.002 local terms energy: -143.114893 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -470.115941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.115941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.121097 (E_RNA) where: Base-Base interactions energy: -350.768 where: short stacking energy: -129.503 Base-Backbone interact. energy: -0.152 local terms energy: -122.200525 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -587.355953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.355953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.411919 (E_RNA) where: Base-Base interactions energy: -434.204 where: short stacking energy: -167.924 Base-Backbone interact. energy: -0.005 local terms energy: -153.825540 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -25.058 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: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -586.393671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.393671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.499281 (E_RNA) where: Base-Base interactions energy: -430.476 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.001 local terms energy: -156.022076 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -46.777 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: 500 Temperature: 1.000000 Total energy: -583.486706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.486706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.886196 (E_RNA) where: Base-Base interactions energy: -423.166 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.078 local terms energy: -160.643004 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -49.791 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: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -568.277675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.277675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.627044 (E_RNA) where: Base-Base interactions energy: -414.077 where: short stacking energy: -148.630 Base-Backbone interact. energy: -0.260 local terms energy: -154.290372 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -580.754805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.754805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.928883 (E_RNA) where: Base-Base interactions energy: -424.944 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.002 local terms energy: -155.982906 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -48.455 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: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -565.440018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.440018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.648833 (E_RNA) where: Base-Base interactions energy: -403.534 where: short stacking energy: -158.546 Base-Backbone interact. energy: -0.003 local terms energy: -162.111873 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -537.446714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.446714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.755943 (E_RNA) where: Base-Base interactions energy: -400.690 where: short stacking energy: -149.976 Base-Backbone interact. energy: -0.004 local terms energy: -137.062239 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -544.494541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.494541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.626165 (E_RNA) where: Base-Base interactions energy: -413.879 where: short stacking energy: -156.784 Base-Backbone interact. energy: -0.002 local terms energy: -130.744661 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -49.790 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: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -545.133480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.133480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.476352 (E_RNA) where: Base-Base interactions energy: -385.769 where: short stacking energy: -150.109 Base-Backbone interact. energy: -0.280 local terms energy: -159.427544 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -48.683 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: 500 Temperature: 1.350000 Total energy: -474.356120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.356120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.652396 (E_RNA) where: Base-Base interactions energy: -351.905 where: short stacking energy: -129.058 Base-Backbone interact. energy: 3.414 local terms energy: -132.107505 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -36.035 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -591.931801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.931801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.114015 (E_RNA) where: Base-Base interactions energy: -431.111 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.003 local terms energy: -161.000142 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -49.585 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: 501 Temperature: 0.950000 Total energy: -587.110161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.110161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.210835 (E_RNA) where: Base-Base interactions energy: -426.772 where: short stacking energy: -158.561 Base-Backbone interact. energy: -0.006 local terms energy: -160.432606 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -582.880445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.880445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.932936 (E_RNA) where: Base-Base interactions energy: -424.490 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.001 local terms energy: -160.398965 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.956 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -580.890557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.890557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.222995 (E_RNA) where: Base-Base interactions energy: -409.808 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.014 local terms energy: -171.401689 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -568.862489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.862489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.195601 (E_RNA) where: Base-Base interactions energy: -415.815 where: short stacking energy: -160.609 Base-Backbone interact. energy: -0.008 local terms energy: -153.372604 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -49.970 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: 501 Temperature: 1.150000 Total energy: -554.732915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.732915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.520378 (E_RNA) where: Base-Base interactions energy: -410.912 where: short stacking energy: -153.999 Base-Backbone interact. energy: -0.002 local terms energy: -144.606167 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -557.704513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.704513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.391229 (E_RNA) where: Base-Base interactions energy: -402.034 where: short stacking energy: -153.834 Base-Backbone interact. energy: -0.123 local terms energy: -156.350457 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.687 (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: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -546.167610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.167610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.628325 (E_RNA) where: Base-Base interactions energy: -394.231 where: short stacking energy: -149.607 Base-Backbone interact. energy: -0.001 local terms energy: -152.396176 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -552.624517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.624517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.042755 (E_RNA) where: Base-Base interactions energy: -399.255 where: short stacking energy: -148.761 Base-Backbone interact. energy: -0.002 local terms energy: -153.785959 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -487.351732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.351732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.867662 (E_RNA) where: Base-Base interactions energy: -358.837 where: short stacking energy: -124.825 Base-Backbone interact. energy: 4.550 local terms energy: -133.596688 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14016210 moves confirmed later: 14210837 all moves confirmed: 28227047 percent of confirmed moves: 3.528381 current total energy: -543.945774 recalc. total energy: -543.945774 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14140251 moves confirmed later: 14335128 all moves confirmed: 28475379 percent of confirmed moves: 3.559422 current total energy: -564.544084 recalc. total energy: -564.544084 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 13978918 moves confirmed later: 14171981 all moves confirmed: 28150899 percent of confirmed moves: 3.518862 current total energy: -532.218459 recalc. total energy: -532.218459 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 15179045 moves confirmed later: 15397107 all moves confirmed: 30576152 percent of confirmed moves: 3.822019 current total energy: -504.965328 recalc. total energy: -504.965328 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14324181 moves confirmed later: 14522767 all moves confirmed: 28846948 percent of confirmed moves: 3.605869 current total energy: -529.405522 recalc. total energy: -529.405522 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14402152 moves confirmed later: 14600693 all moves confirmed: 29002845 percent of confirmed moves: 3.625356 current total energy: -498.418949 recalc. total energy: -498.418949 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14352699 moves confirmed later: 14548756 all moves confirmed: 28901455 percent of confirmed moves: 3.612682 current total energy: -514.909700 recalc. total energy: -514.909700 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14118566 moves confirmed later: 14315939 all moves confirmed: 28434505 percent of confirmed moves: 3.554313 current total energy: -486.700966 recalc. total energy: -486.700966 replica 2 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 14038453 moves confirmed later: 14230474 all moves confirmed: 28268927 percent of confirmed moves: 3.533616 current total energy: -486.275928 recalc. total energy: -486.275928 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 17420726 moves confirmed later: 17681667 all moves confirmed: 35102393 percent of confirmed moves: 4.387799 current total energy: -396.654953 recalc. total energy: -396.654953 out arg RESULTS//1/H101-50818ec4_01 Time of doing 8000000 iterations: 5460.607 seconds